(2Z)-2-{[4-(methoxycarbonyl)phenyl]methylidene}-3-oxo-2,3-dihydro-1-benzofuran-6-yl 3,4,5-trimethoxybenzoate

• ChemBase ID: 198775
• Molecular Formular: C27H22O9
• Molecular Mass: 490.45818
• Monoisotopic Mass: 490.12638228
• SMILES: C\1(=C\c2ccc(C(=O)OC)cc2)/C(=O)c2c(O1)cc(OC(=O)c1cc(c(c(c1)OC)OC)OC)cc2
• Canonical SMILES: COC(=O)c1ccc(cc1)/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C27H22O9/c1-31-22-12-17(13-23(32-2)25(22)33-3)27(30)35-18-9-10-19-20(14-18)36-21(24(19)28)11-15-5-7-16(8-6-15)26(29)34-4/h5-14H,1-4H3/b21-11-
• InChIKey: BRQALVNWARWEAH-NHDPSOOVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-{[4-(methoxycarbonyl)phenyl]methylidene}-3-oxo-2,3-dihydro-1-benzofuran-6-yl 3,4,5-trimethoxybenzoate
• IUPAC Traditional name: (2Z)-2-{[4-(methoxycarbonyl)phenyl]methylidene}-3-oxo-1-benzofuran-6-yl 3,4,5-trimethoxybenzoate

Database IDs

• PubChem SID: 164254685
• PubChem CID: 1753479

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.3941727
• LogD (pH = 7.4): 4.3941727
• Log P: 4.3941727
• Molar Refractivity: 130.2641 cm^3
• Polarizability: 49.451508 Å^3
• Polar Surface Area: 106.59 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds