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

• ChemBase ID: 216764
• Molecular Formular: C23H19NO4
• Molecular Mass: 373.40126
• Monoisotopic Mass: 373.13140809
• SMILES: c1(c(=O)c2c(oc1)cc(Nc1cc(OC)ccc1)cc2)c1c(OC)cccc1
• Canonical SMILES: COc1cccc(c1)Nc1ccc2c(c1)occ(c2=O)c1ccccc1OC
• InChI: InChI=1S/C23H19NO4/c1-26-17-7-5-6-15(12-17)24-16-10-11-19-22(13-16)28-14-20(23(19)25)18-8-3-4-9-21(18)27-2/h3-14,24H,1-2H3
• InChIKey: GXBQEZPCJUNFBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272674
• PubChem CID: 4839306

CALCULATED PROPERTIES

• Acid pKa: 18.603008
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.4621515
• LogD (pH = 7.4): 4.4621515
• Log P: 4.4621515
• Molar Refractivity: 107.1528 cm^3
• Polarizability: 41.03521 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds