4-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl benzoate

• ChemBase ID: 121832
• Molecular Formular: C24H20O5
• Molecular Mass: 388.4126
• Monoisotopic Mass: 388.13107374
• SMILES: C(=O)(Oc1ccc(C(=O)/C=C/c2cc(c(cc2)OC)OC)cc1)c1ccccc1
• Canonical SMILES: COc1cc(/C=C/C(=O)c2ccc(cc2)OC(=O)c2ccccc2)ccc1OC
• InChI: InChI=1S/C24H20O5/c1-27-22-15-9-17(16-23(22)28-2)8-14-21(25)18-10-12-20(13-11-18)29-24(26)19-6-4-3-5-7-19/h3-16H,1-2H3/b14-8+
• InChIKey: SACJWHCJGPDUSF-RIYZIHGNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl benzoate
• IUPAC Traditional name: 4-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl benzoate
• Synonyms: (E)-4-(3-(3,4-dimethoxyphenyl)acryloyl)phenyl benzoate

Database IDs

• PubChem SID: 162216185
• PubChem CID: 5928719

CALCULATED PROPERTIES

• Acid pKa: 16.98555
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.2364182
• LogD (pH = 7.4): 5.2364182
• Log P: 5.2364182
• Molar Refractivity: 111.6063 cm^3
• Polarizability: 42.514214 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds