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

• ChemBase ID: 207494
• Molecular Formular: C18H17NO3
• Molecular Mass: 295.33248
• Monoisotopic Mass: 295.12084341
• SMILES: c12oc(=O)cc(c1ccc(c2)OC)CNc1ccc(cc1)C
• Canonical SMILES: COc1ccc2c(c1)oc(=O)cc2CNc1ccc(cc1)C
• InChI: InChI=1S/C18H17NO3/c1-12-3-5-14(6-4-12)19-11-13-9-18(20)22-17-10-15(21-2)7-8-16(13)17/h3-10,19H,11H2,1-2H3
• InChIKey: LOFCUSPPJHGIHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263404
• PubChem CID: 1779908

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0766208
• LogD (pH = 7.4): 3.1217275
• Log P: 3.1223342
• Molar Refractivity: 87.1002 cm^3
• Polarizability: 32.553246 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