4-({[3-(4-fluorophenyl)-7-hydroxy-2-methyl-4-oxo-4H-chromen-8-yl]methyl}amino)butanoic acid

• ChemBase ID: 184329
• Molecular Formular: C21H20FNO5
• Molecular Mass: 385.3856032
• Monoisotopic Mass: 385.13255097
• SMILES: c12c(c(=O)c(c(o1)C)c1ccc(cc1)F)ccc(c2CNCCCC(=O)O)O
• Canonical SMILES: OC(=O)CCCNCc1c(O)ccc2c1oc(C)c(c2=O)c1ccc(cc1)F
• InChI: InChI=1S/C21H20FNO5/c1-12-19(13-4-6-14(22)7-5-13)20(27)15-8-9-17(24)16(21(15)28-12)11-23-10-2-3-18(25)26/h4-9,23-24H,2-3,10-11H2,1H3,(H,25,26)
• InChIKey: GVVAINFSXNMLNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[3-(4-fluorophenyl)-7-hydroxy-2-methyl-4-oxo-4H-chromen-8-yl]methyl}amino)butanoic acid
• IUPAC Traditional name: 4-({[3-(4-fluorophenyl)-7-hydroxy-2-methyl-4-oxochromen-8-yl]methyl}amino)butanoic acid

Database IDs

• PubChem SID: 164240239
• PubChem CID: 6040590

CALCULATED PROPERTIES

• Acid pKa: 3.282028
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.071534514
• LogD (pH = 7.4): -1.377675
• Log P: 0.50758576
• Molar Refractivity: 102.5436 cm^3
• Polarizability: 38.65977 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds