4-{[(2-fluorophenyl)amino]methyl}-6-hydroxy-7-methyl-2H-chromen-2-one

• ChemBase ID: 205602
• Molecular Formular: C17H14FNO3
• Molecular Mass: 299.2963632
• Monoisotopic Mass: 299.09577153
• SMILES: c12c(c(cc(=O)o1)CNc1c(F)cccc1)cc(c(c2)C)O
• Canonical SMILES: O=c1cc(CNc2ccccc2F)c2c(o1)cc(c(c2)O)C
• InChI: InChI=1S/C17H14FNO3/c1-10-6-16-12(8-15(10)20)11(7-17(21)22-16)9-19-14-5-3-2-4-13(14)18/h2-8,19-20H,9H2,1H3
• InChIKey: JMDVYMMNBDRTBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2-fluorophenyl)amino]methyl}-6-hydroxy-7-methyl-2H-chromen-2-one
• IUPAC Traditional name: 4-{[(2-fluorophenyl)amino]methyl}-6-hydroxy-7-methylchromen-2-one

Database IDs

• PubChem SID: 164261512
• PubChem CID: 1773765

CALCULATED PROPERTIES

• Acid pKa: 9.710952
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1185718
• LogD (pH = 7.4): 3.11703
• Log P: 3.119142
• Molar Refractivity: 82.8343 cm^3
• Polarizability: 30.320532 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds