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

• ChemBase ID: 198359
• Molecular Formular: C26H24O7
• Molecular Mass: 448.46456
• Monoisotopic Mass: 448.15220311
• SMILES: C(=O)(c1cc(c(cc1)OC)OC)Oc1ccc(C(=O)/C=C/c2cc(c(cc2)OC)OC)cc1
• Canonical SMILES: COc1ccc(cc1OC)/C=C/C(=O)c1ccc(cc1)OC(=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C26H24O7/c1-29-22-13-6-17(15-24(22)31-3)5-12-21(27)18-7-10-20(11-8-18)33-26(28)19-9-14-23(30-2)25(16-19)32-4/h5-16H,1-4H3/b12-5+
• InChIKey: SAOPYPWRLFJESF-LFYBBSHMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254269
• PubChem CID: 5939891

CALCULATED PROPERTIES

• Acid pKa: 16.985514
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.921076
• LogD (pH = 7.4): 4.921076
• Log P: 4.921076
• Molar Refractivity: 124.5327 cm^3
• Polarizability: 47.557743 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds