4-(7-methoxy-1-benzofuran-2-yl)-2-oxo-7-phenyl-2H-chromen-6-yl furan-2-carboxylate

• ChemBase ID: 217843
• Molecular Formular: C29H18O7
• Molecular Mass: 478.44902
• Monoisotopic Mass: 478.10525292
• SMILES: c1(c2c3c(oc(=O)c2)cc(c(c3)OC(=O)c2occc2)c2ccccc2)oc2c(c1)cccc2OC
• Canonical SMILES: COc1cccc2c1oc(c2)c1cc(=O)oc2c1cc(OC(=O)c1ccco1)c(c2)c1ccccc1
• InChI: InChI=1S/C29H18O7/c1-32-22-10-5-9-18-13-24(35-28(18)22)21-16-27(30)34-26-14-19(17-7-3-2-4-8-17)25(15-20(21)26)36-29(31)23-11-6-12-33-23/h2-16H,1H3
• InChIKey: CQSCWPXWBALWLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(7-methoxy-1-benzofuran-2-yl)-2-oxo-7-phenyl-2H-chromen-6-yl furan-2-carboxylate
• IUPAC Traditional name: 4-(7-methoxy-1-benzofuran-2-yl)-2-oxo-7-phenylchromen-6-yl furan-2-carboxylate

Database IDs

• PubChem SID: 164273753
• PubChem CID: 16407834

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.506919
• LogD (pH = 7.4): 5.506919
• Log P: 5.506919
• Molar Refractivity: 139.6131 cm^3
• Polarizability: 52.156097 Å^3
• Polar Surface Area: 88.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds