4-{[(2,3-dimethylphenyl)amino]methyl}-6-hydroxy-7-methyl-2H-chromen-2-one

• ChemBase ID: 207733
• Molecular Formular: C19H19NO3
• Molecular Mass: 309.35906
• Monoisotopic Mass: 309.13649347
• SMILES: c12c(c(cc(=O)o1)CNc1c(c(ccc1)C)C)cc(c(c2)C)O
• Canonical SMILES: O=c1cc(CNc2cccc(c2C)C)c2c(o1)cc(c(c2)O)C
• InChI: InChI=1S/C19H19NO3/c1-11-5-4-6-16(13(11)3)20-10-14-8-19(22)23-18-7-12(2)17(21)9-15(14)18/h4-9,20-21H,10H2,1-3H3
• InChIKey: JWYHLCBGQOKZHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2,3-dimethylphenyl)amino]methyl}-6-hydroxy-7-methyl-2H-chromen-2-one
• IUPAC Traditional name: 4-{[(2,3-dimethylphenyl)amino]methyl}-6-hydroxy-7-methylchromen-2-one

Database IDs

• PubChem SID: 164263643
• PubChem CID: 1780736

CALCULATED PROPERTIES

• Acid pKa: 9.710956
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9840078
• LogD (pH = 7.4): 4.0009303
• Log P: 4.003283
• Molar Refractivity: 92.7003 cm^3
• Polarizability: 34.16975 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