3-[(1E)-3-(4-methoxyphenyl)-3-oxoprop-1-en-1-yl]phenyl 3,4,5-trimethoxybenzoate

• ChemBase ID: 195478
• Molecular Formular: C26H24O7
• Molecular Mass: 448.46456
• Monoisotopic Mass: 448.15220311
• SMILES: C(=O)(c1cc(c(c(c1)OC)OC)OC)Oc1cc(/C=C/C(=O)c2ccc(cc2)OC)ccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)/C=C/c1cccc(c1)OC(=O)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C26H24O7/c1-29-20-11-9-18(10-12-20)22(27)13-8-17-6-5-7-21(14-17)33-26(28)19-15-23(30-2)25(32-4)24(16-19)31-3/h5-16H,1-4H3/b13-8+
• InChIKey: UNGBGWHQZCUPIC-MDWZMJQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1E)-3-(4-methoxyphenyl)-3-oxoprop-1-en-1-yl]phenyl 3,4,5-trimethoxybenzoate
• IUPAC Traditional name: 3-[(1E)-3-(4-methoxyphenyl)-3-oxoprop-1-en-1-yl]phenyl 3,4,5-trimethoxybenzoate

Database IDs

• PubChem SID: 164251388
• PubChem CID: 5919360

CALCULATED PROPERTIES

• Acid pKa: 16.895712
• 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: 47.55889 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