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

• ChemBase ID: 199254
• 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)c1c(OC)cccc1OC)cc2
• Canonical SMILES: COC(=O)c1ccc(cc1)/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)c1c(OC)cccc1OC
• InChI: InChI=1S/C26H20O8/c1-30-19-5-4-6-20(31-2)23(19)26(29)33-17-11-12-18-21(14-17)34-22(24(18)27)13-15-7-9-16(10-8-15)25(28)32-3/h4-14H,1-3H3/b22-13-
• InChIKey: HOZWWAAAWDBJRT-XKZIYDEJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255164
• PubChem CID: 1754779

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: 46.914047 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