(4Z)-4-(3,4-dimethoxybenzylidene)-2-phenyl-1,3-oxazol-5(4H)-one 5415-56-5

Details:

【Name】
(4Z)-4-(3,4-dimethoxybenzylidene)-2-phenyl-1,3-oxazol-5(4H)-one
【Iupac name】
(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
【CAS Registry number】
5415-56-5
【Synonyms】
4-(3,4-dimethoxybenzylidene)-2-phenyl-4,5-dihydro-1,3-oxazol-5-one
5(4H)-oxazolone, 4-[(3,4-dimethoxyphenyl)methylene]-2-phenyl-, (4Z)-
【Molecular Formula】
C18H15NO4 (Products with the same molecular formula)
【Molecular Weight】
309.316
【Inchi】
InChI=1S/C18H15NO4/c1-21-15-9-8-12(11-16(15)22-2)10-14-18(20)23-17(19-14)13-6-4-3-5-7-13/h3-11H,1-2H3/b14-10-
【InChIKey】
LICJICSNXOUQAI-UVTDQMKNSA-N
【Canonical SMILES】
COC1=C(C=C(C=C1)C=C2C(=O)OC(=N2)C3=CC=CC=C3)OC
【Isomers smiles】
COC1=C(C=C(C=C1)/C=C\2/C(=O)OC(=N2)C3=CC=CC=C3)OC
Chemical and Physical Properties
【Density】
1.2g/cm3
【Boiling Point】
457.6°C at 760 mmHg
【Refractive Index】
1.581
【Flash Point】
199°C
【Computed Properties】
Molecular Weight:309.316 [g/mol]
Molecular Formula:C18H15NO4
XLogP3-AA:3.5
H-Bond Donor:0
H-Bond Acceptor:5
Rotatable Bond Count:4
Exact Mass:309.100108
MonoIsotopic Mass:309.100108
Topological Polar Surface Area:57.1
Heavy Atom Count:23
Formal Charge:0
Complexity:493
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:1
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:3
Feature 3D Ring Count:3
Effective Rotor Count:4.2
Conformer Sampling RMSD:0.8
CID Conformer Count:11