methyl 4-{[(2Z)-6-(benzoyloxy)-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene]methyl}benzoate

• ChemBase ID: 205918
• Molecular Formular: C24H16O6
• Molecular Mass: 400.38024
• Monoisotopic Mass: 400.09468823
• SMILES: C\1(=C\c2ccc(C(=O)OC)cc2)/C(=O)c2c(O1)cc(OC(=O)c1ccccc1)cc2
• Canonical SMILES: COC(=O)c1ccc(cc1)/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)c1ccccc1
• InChI: InChI=1S/C24H16O6/c1-28-23(26)17-9-7-15(8-10-17)13-21-22(25)19-12-11-18(14-20(19)30-21)29-24(27)16-5-3-2-4-6-16/h2-14H,1H3/b21-13-
• InChIKey: TXQUXUDBAIUNMA-BKUYFWCQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[(2Z)-6-(benzoyloxy)-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene]methyl}benzoate
• IUPAC Traditional name: methyl 4-{[(2Z)-6-(benzoyloxy)-3-oxo-1-benzofuran-2-ylidene]methyl}benzoate

Database IDs

• PubChem SID: 164261828
• PubChem CID: 1775353

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.8671865
• LogD (pH = 7.4): 4.8671865
• Log P: 4.8671865
• Molar Refractivity: 110.8745 cm^3
• Polarizability: 41.844326 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds