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

• ChemBase ID: 205040
• Molecular Formular: C18H17NO3
• Molecular Mass: 295.33248
• Monoisotopic Mass: 295.12084341
• SMILES: c12oc(=O)cc(c1ccc(c2)OC)CNc1c(C)cccc1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)cc2CNc1ccccc1C
• InChI: InChI=1S/C18H17NO3/c1-12-5-3-4-6-16(12)19-11-13-9-18(20)22-17-10-14(21-2)7-8-15(13)17/h3-10,19H,11H2,1-2H3
• InChIKey: IDVHPLKTLLABGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260950
• PubChem CID: 1771725

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.107039
• LogD (pH = 7.4): 3.1221383
• Log P: 3.1223342
• Molar Refractivity: 87.1002 cm^3
• Polarizability: 32.55415 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