(2Z)-2-{[4-(methoxycarbonyl)phenyl]methylidene}-3-oxo-2,3-dihydro-1-benzofuran-6-yl 3,4-dimethoxybenzoate

• ChemBase ID: 201596
• Molecular Formular: C26H20O8
• Molecular Mass: 460.4322
• Monoisotopic Mass: 460.1158176
• SMILES: C\1(=C\c2ccc(C(=O)OC)cc2)/C(=O)c2c(O1)cc(OC(=O)c1cc(c(cc1)OC)OC)cc2
• Canonical SMILES: COC(=O)c1ccc(cc1)/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C26H20O8/c1-30-20-11-8-17(13-22(20)31-2)26(29)33-18-9-10-19-21(14-18)34-23(24(19)27)12-15-4-6-16(7-5-15)25(28)32-3/h4-14H,1-3H3/b23-12-
• InChIKey: DBHFVPDKLVEOMA-FMCGGJTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-{[4-(methoxycarbonyl)phenyl]methylidene}-3-oxo-2,3-dihydro-1-benzofuran-6-yl 3,4-dimethoxybenzoate
• IUPAC Traditional name: (2Z)-2-{[4-(methoxycarbonyl)phenyl]methylidene}-3-oxo-1-benzofuran-6-yl 3,4-dimethoxybenzoate

Database IDs

• PubChem SID: 164257506
• PubChem CID: 1760511

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.551844
• LogD (pH = 7.4): 4.551844
• Log P: 4.551844
• Molar Refractivity: 123.8009 cm^3
• Polarizability: 46.910713 Å^3
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds