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

• ChemBase ID: 197121
• Molecular Formular: C28H28O9
• Molecular Mass: 508.51652
• Monoisotopic Mass: 508.17333248
• SMILES: C(=O)(c1cc(c(c(c1)OC)OC)OC)Oc1ccc(C(=O)/C=C/c2cc(c(c(c2)OC)OC)OC)cc1
• Canonical SMILES: COc1c(OC)cc(cc1OC)/C=C/C(=O)c1ccc(cc1)OC(=O)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C28H28O9/c1-31-22-13-17(14-23(32-2)26(22)35-5)7-12-21(29)18-8-10-20(11-9-18)37-28(30)19-15-24(33-3)27(36-6)25(16-19)34-4/h7-16H,1-6H3/b12-7+
• InChIKey: DUDLUWWYMRDOCH-KPKJPENVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253031
• PubChem CID: 5936144

CALCULATED PROPERTIES

• Acid pKa: 16.84874
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 4.605733
• LogD (pH = 7.4): 4.605733
• Log P: 4.605733
• Molar Refractivity: 137.4591 cm^3
• Polarizability: 52.6251 Å^3
• Polar Surface Area: 98.75 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds