7-[2-(4-fluorophenyl)-2-oxoethoxy]-1H,2H,3H,4H-cyclopenta[c]chromen-4-one

• ChemBase ID: 186982
• Molecular Formular: C20H15FO4
• Molecular Mass: 338.3291032
• Monoisotopic Mass: 338.09543718
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)c1ccc(cc1)F)cc3)CCC2
• Canonical SMILES: Fc1ccc(cc1)C(=O)COc1ccc2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C20H15FO4/c21-13-6-4-12(5-7-13)18(22)11-24-14-8-9-16-15-2-1-3-17(15)20(23)25-19(16)10-14/h4-10H,1-3,11H2
• InChIKey: ANHLEUNXHQNBCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(4-fluorophenyl)-2-oxoethoxy]-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
• IUPAC Traditional name: 7-[2-(4-fluorophenyl)-2-oxoethoxy]-1H,2H,3H-cyclopenta[c]chromen-4-one

Database IDs

• PubChem SID: 164242892
• PubChem CID: 2888198

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 16.737429
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6764004
• LogD (pH = 7.4): 3.6764004
• Log P: 3.6764004
• Molar Refractivity: 89.5678 cm^3
• Polarizability: 34.17723 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds