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

• ChemBase ID: 205506
• Molecular Formular: C19H19NO4
• Molecular Mass: 325.35846
• Monoisotopic Mass: 325.13140809
• SMILES: c12c(c(cc(=O)o1)CNc1ccc(cc1)OCC)cc(c(c2)C)O
• Canonical SMILES: CCOc1ccc(cc1)NCc1cc(=O)oc2c1cc(O)c(c2)C
• InChI: InChI=1S/C19H19NO4/c1-3-23-15-6-4-14(5-7-15)20-11-13-9-19(22)24-18-8-12(2)17(21)10-16(13)18/h4-10,20-21H,3,11H2,1-2H3
• InChIKey: BPXUTZLJYJMUBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261416
• PubChem CID: 1773519

CALCULATED PROPERTIES

• Acid pKa: 9.710968
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0186248
• LogD (pH = 7.4): 3.1710978
• Log P: 3.175577
• Molar Refractivity: 93.8297 cm^3
• Polarizability: 35.000465 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds