Product Name

  • Name

    METHYL 2-[(S)-3-{(E)-3-[2-(7-CHLORO-2-QUINOLYL)VINYL]PHENYL}-3-HYDROXYPROPYL]BENZOATE

  • EINECS
  • CAS No. 181139-72-0
  • Article Data17
  • CAS DataBase
  • Density 1.279 g/cm3
  • Solubility
  • Melting Point 84 °C(Solv: methanol (67-56-1))
  • Formula C28H24ClNO3
  • Boiling Point 643.972 °C at 760 mmHg
  • Molecular Weight 457.956
  • Flash Point 343.262 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 181139-72-0 (METHYL 2-[(S)-3-{(E)-3-[2-(7-CHLORO-2-QUINOLYL)VINYL]PHENYL}-3-HYDROXYPROPYL]BENZOATE)
  • Hazard Symbols
  • Synonyms Benzoicacid, 2-[3-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-hydroxypropyl]-,methyl ester, [S-(E)]-;Methyl(S),(E)-2-[3-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-hydroxypropyl]benzoate;Methyl2-[(3S)-3-[3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-hydroxypropyl]benzoate;
  • PSA 59.42000
  • LogP 6.51140

Methyl 2-[(3S)-3-[3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-hydroxypropyl]benzoate Specification

The Methyl 2-[(3S)-3-[3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-hydroxypropyl]benzoate is an organic compound with the formula C28H24ClNO3. The systematic name of this chemical is methyl 2-[(3S)-3-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-hydroxypropyl]benzoate. With the CAS registry number 181139-72-0, it is also named as  benzoic acid, 2-[(3S)-3-[3-[(E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-hydroxypropyl]-, methyl ester. In addition, the molecular weight is 457.95.            

The other characteristics of Methyl 2-[(3S)-3-[3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-hydroxypropyl]benzoate can be summarized as: (1)ACD/LogP: 5.10; (2)# of Rule of 5 Violations: 1; (3)#H bond acceptors: 4; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 9; (6)Polar Surface Area: 59.42 Å2; (7)Index of Refraction: 1.687; (8)Molar Refractivity: 136.456 cm3; (9)Molar Volume: 358.104 cm3; (10)Polarizability: 54.095×10-24 cm3; (11)Surface Tension: 57.143 dyne/cm; (12)Density: 1.279 g/cm3; (13)Flash Point: 343.262 °C; (14)Enthalpy of Vaporization: 99.855 kJ/mol; (15)Boiling Point: 643.972 °C at 760 mmHg; (16)Vapour Pressure: 0 mmHg at 25°C.

People can use the following data to convert to the molecule structure. 
1. SMILES:O=C(OC)c1ccccc1CC[C@H](O)c2cccc(c2)\C=C\c3nc4cc(Cl)ccc4cc3
2. InChI:InChI=1/C28H24ClNO3/c1-33-28(32)25-8-3-2-6-20(25)12-16-27(31)22-7-4-5-19(17-22)9-14-24-15-11-21-10-13-23(29)18-26(21)30-24/h2-11,13-15,17-18,27,31H,12,16H2,1H3/b14-9+/t27-/m0/s1
3. InChIKey:KPCSDMZEMDMWKQ-SPNSGGJLBO
4. Std. InChI:InChI=1S/C28H24ClNO3/c1-33-28(32)25-8-3-2-6-20(25)12-16-27(31)22-7-4-5-19(17-22)9-14-24-15-11-21-10-13-23(29)18-26(21)30-24/h2-11,13-15,17-18,27,31H,12,16H2,1H3/b14-9+/t27-/m0/s1
5. Std. InChIKey:KPCSDMZEMDMWKQ-SPNSGGJLSA-N

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