3-(2-methoxyphenyl)-7-[(3-methoxyphenyl)amino]-2-methyl-4H-chromen-4-one

• ChemBase ID: 216603
• Molecular Formular: C24H21NO4
• Molecular Mass: 387.42784
• Monoisotopic Mass: 387.14705816
• SMILES: c1(c(=O)c2c(oc1C)cc(Nc1cc(OC)ccc1)cc2)c1c(OC)cccc1
• Canonical SMILES: COc1cccc(c1)Nc1ccc2c(c1)oc(c(c2=O)c1ccccc1OC)C
• InChI: InChI=1S/C24H21NO4/c1-15-23(19-9-4-5-10-21(19)28-3)24(26)20-12-11-17(14-22(20)29-15)25-16-7-6-8-18(13-16)27-2/h4-14,25H,1-3H3
• InChIKey: BUJLIWGEBDGHDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenyl)-7-[(3-methoxyphenyl)amino]-2-methyl-4H-chromen-4-one
• IUPAC Traditional name: 3-(2-methoxyphenyl)-7-[(3-methoxyphenyl)amino]-2-methylchromen-4-one

Database IDs

• PubChem SID: 164272513
• PubChem CID: 4964968

CALCULATED PROPERTIES

• Acid pKa: 18.59558
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.664224
• LogD (pH = 7.4): 4.664224
• Log P: 4.664224
• Molar Refractivity: 112.9719 cm^3
• Polarizability: 42.87774 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds