1-{2-[3-(4-fluorophenyl)-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetyl}piperidine-4-carboxylic acid

• ChemBase ID: 205006
• Molecular Formular: C27H24FNO6
• Molecular Mass: 477.4809632
• Monoisotopic Mass: 477.15876571
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N1CCC(C(=O)O)CC1)C)cc1c(c2C)occ1c1ccc(cc1)F
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccc(cc1)F
• InChI: InChI=1S/C27H24FNO6/c1-14-19-11-21-22(16-3-5-18(28)6-4-16)13-34-24(21)15(2)25(19)35-27(33)20(14)12-23(30)29-9-7-17(8-10-29)26(31)32/h3-6,11,13,17H,7-10,12H2,1-2H3,(H,31,32)
• InChIKey: MPFXUYGEEAHFHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[3-(4-fluorophenyl)-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetyl}piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-{2-[3-(4-fluorophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl}piperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164260916
• PubChem CID: 1771609

CALCULATED PROPERTIES

• Acid pKa: 3.8324842
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1077917
• LogD (pH = 7.4): 0.5314589
• Log P: 3.7786238
• Molar Refractivity: 125.6865 cm^3
• Polarizability: 50.012077 Å^3
• Polar Surface Area: 97.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds