8-{[benzyl(methyl)amino]methyl}-4-(6-chloro-2-oxo-2H-chromen-3-yl)-7-hydroxy-2H-chromen-2-one

• ChemBase ID: 208356
• Molecular Formular: C27H20ClNO5
• Molecular Mass: 473.9044
• Monoisotopic Mass: 473.10300043
• SMILES: c1(c2c(=O)oc3c(c2)cc(cc3)Cl)c2c(c(CN(Cc3ccccc3)C)c(cc2)O)oc(=O)c1
• Canonical SMILES: CN(Cc1c(O)ccc2c1oc(=O)cc2c1cc2cc(Cl)ccc2oc1=O)Cc1ccccc1
• InChI: InChI=1S/C27H20ClNO5/c1-29(14-16-5-3-2-4-6-16)15-22-23(30)9-8-19-20(13-25(31)34-26(19)22)21-12-17-11-18(28)7-10-24(17)33-27(21)32/h2-13,30H,14-15H2,1H3
• InChIKey: LGKZLHOPLAFNRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[benzyl(methyl)amino]methyl}-4-(6-chloro-2-oxo-2H-chromen-3-yl)-7-hydroxy-2H-chromen-2-one
• IUPAC Traditional name: 8-{[benzyl(methyl)amino]methyl}-4-(6-chloro-2-oxochromen-3-yl)-7-hydroxychromen-2-one

Database IDs

• PubChem SID: 164264266
• PubChem CID: 5577919

CALCULATED PROPERTIES

• Acid pKa: 6.4358144
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.657462
• LogD (pH = 7.4): 3.5589337
• Log P: 3.5412598
• Molar Refractivity: 130.6731 cm^3
• Polarizability: 49.765434 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds