methyl 4-[(Z)-2-[4-(methoxycarbonyl)phenyl]ethenyl]benzoate

• ChemBase ID: 302226
• Molecular Formular: C18H16O4
• Molecular Mass: 296.31724
• Monoisotopic Mass: 296.10485899
• SMILES: COC(=O)c1ccc(cc1)/C=C\c1ccc(cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)/C=C\c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C18H16O4/c1-21-17(19)15-9-5-13(6-10-15)3-4-14-7-11-16(12-8-14)18(20)22-2/h3-12H,1-2H3/b4-3-
• InChIKey: JOODVYOWCWQPMV-ARJAWSKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(Z)-2-[4-(methoxycarbonyl)phenyl]ethenyl]benzoate
• IUPAC Traditional name: methyl 4-[(Z)-2-[4-(methoxycarbonyl)phenyl]ethenyl]benzoate
• Synonyms: cis-Stilbene-4,4'-dicarboxylic acid dimethyl ester; Dimethyl cis-stilbene-4,4'-dicarboxylate; 顺-1,2-二苯乙烯-4,4'-二甲酸二甲酯

Database IDs

• CAS Number: 143130-82-9
• MDL Number: MFCD00082669
• Beilstein Number: 2386934

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3200407
• LogD (pH = 7.4): 4.3200407
• Log P: 4.3200407
• Molar Refractivity: 85.5634 cm^3
• Polarizability: 32.344467 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-114°C

Safety Information

• TSCA Listed: 否