7-[(4-fluorophenyl)methoxy]-8-propyl-1H,2H,3H,4H-cyclopenta[c]chromen-4-one

• ChemBase ID: 181356
• Molecular Formular: C22H21FO3
• Molecular Mass: 352.3987432
• Monoisotopic Mass: 352.14747275
• SMILES: c12c3c(oc(=O)c1CCC2)cc(c(c3)CCC)OCc1ccc(F)cc1
• Canonical SMILES: CCCc1cc2c(cc1OCc1ccc(cc1)F)oc(=O)c1c2CCC1
• InChI: InChI=1S/C22H21FO3/c1-2-4-15-11-19-17-5-3-6-18(17)22(24)26-21(19)12-20(15)25-13-14-7-9-16(23)10-8-14/h7-12H,2-6,13H2,1H3
• InChIKey: IRDGTJRUBRUDIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(4-fluorophenyl)methoxy]-8-propyl-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
• IUPAC Traditional name: 7-[(4-fluorophenyl)methoxy]-8-propyl-1H,2H,3H-cyclopenta[c]chromen-4-one

Database IDs

• PubChem SID: 164237266
• PubChem CID: 1755858

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.57121
• LogD (pH = 7.4): 5.57121
• Log P: 5.57121
• Molar Refractivity: 98.5219 cm^3
• Polarizability: 37.69767 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds