4-[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl 3,4-dimethoxybenzoate

• ChemBase ID: 197529
• Molecular Formular: C27H26O8
• Molecular Mass: 478.49054
• Monoisotopic Mass: 478.16276779
• SMILES: C(=O)(c1cc(c(cc1)OC)OC)Oc1ccc(C(=O)/C=C/c2cc(c(c(c2)OC)OC)OC)cc1
• Canonical SMILES: COc1ccc(cc1OC)C(=O)Oc1ccc(cc1)C(=O)/C=C/c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C27H26O8/c1-30-22-13-9-19(16-23(22)31-2)27(29)35-20-10-7-18(8-11-20)21(28)12-6-17-14-24(32-3)26(34-5)25(15-17)33-4/h6-16H,1-5H3/b12-6+
• InChIKey: KIVUMGDIAHWPKF-WUXMJOGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl 3,4-dimethoxybenzoate
• IUPAC Traditional name: 4-[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl 3,4-dimethoxybenzoate

Database IDs

• PubChem SID: 164253439
• PubChem CID: 5871919

CALCULATED PROPERTIES

• Acid pKa: 16.848806
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.7634044
• LogD (pH = 7.4): 4.7634044
• Log P: 4.7634044
• Molar Refractivity: 130.9959 cm^3
• Polarizability: 50.08925 Å^3
• Polar Surface Area: 89.52 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds