3-benzo[1,3]dioxol-5-yl-3-hydroxy-2-phenyl-propanoic acid 5426-82-4

Details:

【Name】
3-benzo[1,3]dioxol-5-yl-3-hydroxy-2-phenyl-propanoic acid
【Iupac name】
3-(1,3-benzodioxol-5-yl)-3-hydroxy-2-phenylpropanoic acid
【CAS Registry number】
5426-82-4
【Synonyms】
MLS002638372
3-(1,3-benzodioxol-5-yl)-3-hydroxy-2-phenylpropanoic acid
AC1Q5RUC
AC1L5DV3
HMS3086J11
NSC14338
AR-1E5807
NSC-14338
SMR001547858
5426-82-4
【Molecular Formula】
C16H14O5 (Products with the same molecular formula)
【Molecular Weight】
286.27936
【Inchi】
InChI=1S/C16H14O5/c17-15(11-6-7-12-13(8-11)21-9-20-12)14(16(18)19)10-4-2-1-3-5-10/h1-8,14-15,17H,9H2,(H,18,19)
【InChIKey】
XZCYDMWCEOPIRU-UHFFFAOYSA-N
【Canonical SMILES】
C1OC2=C(O1)C=C(C=C2)C(C(C3=CC=CC=C3)C(=O)O)O
Chemical and Physical Properties
【Density】
1.401g/cm3
【Boiling Point】
446.2°Cat760mmHg
【Flash Point】
166.6°C
【Computed Properties】
Molecular Weight:286.27936 [g/mol]
Molecular Formula:C16H14O5
XLogP3-AA:2.1
H-Bond Donor:2
H-Bond Acceptor:5
Rotatable Bond Count:4
Exact Mass:286.084124
MonoIsotopic Mass:286.084124
Topological Polar Surface Area:76
Heavy Atom Count:21
Formal Charge:0
Complexity:366
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:2
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:5
Feature 3D Donor Count:1
Feature 3D Anion Count:1
Feature 3D Ring Count:3
Effective Rotor Count:4.6
Conformer Sampling RMSD:0.8
CID Conformer Count:27