4-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2H,6H,7H,8H-cyclopenta[g]chromen-2-one

• ChemBase ID: 210537
• Molecular Formular: C21H15FO3
• Molecular Mass: 334.3404032
• Monoisotopic Mass: 334.10052256
• SMILES: c1(c2c3c(oc(=O)c2)cc2c(c3)CCC2)c(c2c(o1)ccc(c2)F)C
• Canonical SMILES: Fc1ccc2c(c1)c(C)c(o2)c1cc(=O)oc2c1cc1CCCc1c2
• InChI: InChI=1S/C21H15FO3/c1-11-15-9-14(22)5-6-18(15)25-21(11)17-10-20(23)24-19-8-13-4-2-3-12(13)7-16(17)19/h5-10H,2-4H2,1H3
• InChIKey: WISWHJHKWUSMHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2H,6H,7H,8H-cyclopenta[g]chromen-2-one
• IUPAC Traditional name: 4-(5-fluoro-3-methyl-1-benzofuran-2-yl)-6H,7H,8H-cyclopenta[g]chromen-2-one

Database IDs

• PubChem SID: 164266447
• PubChem CID: 941847

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.9594917
• LogD (pH = 7.4): 4.9594917
• Log P: 4.9594917
• Molar Refractivity: 101.9587 cm^3
• Polarizability: 35.711437 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 1

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds