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

• ChemBase ID: 205783
• Molecular Formular: C19H19NO3
• Molecular Mass: 309.35906
• Monoisotopic Mass: 309.13649347
• SMILES: c12oc(=O)cc(c1ccc(c2)OC)CNc1c(c(ccc1)C)C
• Canonical SMILES: COc1ccc2c(c1)oc(=O)cc2CNc1cccc(c1C)C
• InChI: InChI=1S/C19H19NO3/c1-12-5-4-6-17(13(12)2)20-11-14-9-19(21)23-18-10-15(22-3)7-8-16(14)18/h4-10,20H,11H2,1-3H3
• InChIKey: GBOAIQFJHILTGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261693
• PubChem CID: 1774881

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6165044
• LogD (pH = 7.4): 3.6355078
• Log P: 3.6357555
• Molar Refractivity: 92.1414 cm^3
• Polarizability: 34.31892 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds