4-(7-methoxy-1-benzofuran-2-yl)-2H,6H,7H,8H-cyclopenta[g]chromen-2-one

• ChemBase ID: 200741
• Molecular Formular: C21H16O4
• Molecular Mass: 332.34934
• Monoisotopic Mass: 332.10485899
• SMILES: c1(c2c3c(oc(=O)c2)cc2c(c3)CCC2)oc2c(c1)cccc2OC
• Canonical SMILES: COc1cccc2c1oc(c2)c1cc(=O)oc2c1cc1CCCc1c2
• InChI: InChI=1S/C21H16O4/c1-23-17-7-3-6-14-10-19(25-21(14)17)16-11-20(22)24-18-9-13-5-2-4-12(13)8-15(16)18/h3,6-11H,2,4-5H2,1H3
• InChIKey: DLRKVVOFDHMEHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(7-methoxy-1-benzofuran-2-yl)-2H,6H,7H,8H-cyclopenta[g]chromen-2-one
• IUPAC Traditional name: 4-(7-methoxy-1-benzofuran-2-yl)-6H,7H,8H-cyclopenta[g]chromen-2-one

Database IDs

• PubChem SID: 164256651
• PubChem CID: 908601

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.145697
• LogD (pH = 7.4): 4.145697
• Log P: 4.145697
• Molar Refractivity: 103.1643 cm^3
• Polarizability: 36.825443 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds