(2Z)-3-oxo-2-(phenylmethylidene)-2,3-dihydro-1-benzofuran-6-yl 3,4,5-trimethoxybenzoate

• ChemBase ID: 200998
• Molecular Formular: C25H20O7
• Molecular Mass: 432.4221
• Monoisotopic Mass: 432.12090298
• SMILES: C\1(=C\c2ccccc2)/C(=O)c2c(O1)cc(OC(=O)c1cc(c(c(c1)OC)OC)OC)cc2
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)Oc1ccc2c(c1)O/C(=C\c1ccccc1)/C2=O
• InChI: InChI=1S/C25H20O7/c1-28-21-12-16(13-22(29-2)24(21)30-3)25(27)31-17-9-10-18-19(14-17)32-20(23(18)26)11-15-7-5-4-6-8-15/h4-14H,1-3H3/b20-11-
• InChIKey: XBFXTMAQVANNJB-JAIQZWGSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-oxo-2-(phenylmethylidene)-2,3-dihydro-1-benzofuran-6-yl 3,4,5-trimethoxybenzoate
• IUPAC Traditional name: (2Z)-3-oxo-2-(phenylmethylidene)-1-benzofuran-6-yl 3,4,5-trimethoxybenzoate

Database IDs

• PubChem SID: 164256908
• PubChem CID: 1758760

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.390696
• LogD (pH = 7.4): 4.390696
• Log P: 4.390696
• Molar Refractivity: 118.2388 cm^3
• Polarizability: 44.990463 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds