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

• ChemBase ID: 210288
• Molecular Formular: C24H22BrNO5
• Molecular Mass: 484.33918
• Monoisotopic Mass: 483.06813481
• SMILES: c1(c2c(=O)oc3c(c2)cc(cc3)Br)c2c(c(c(cc2)O)CN(CCCC)C)oc(=O)c1
• Canonical SMILES: CCCCN(Cc1c(O)ccc2c1oc(=O)cc2c1cc2cc(Br)ccc2oc1=O)C
• InChI: InChI=1S/C24H22BrNO5/c1-3-4-9-26(2)13-19-20(27)7-6-16-17(12-22(28)31-23(16)19)18-11-14-10-15(25)5-8-21(14)30-24(18)29/h5-8,10-12,27H,3-4,9,13H2,1-2H3
• InChIKey: HOAADLUXPWZKTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266198
• PubChem CID: 5579575

CALCULATED PROPERTIES

• Acid pKa: 6.440593
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3335834
• LogD (pH = 7.4): 3.2474627
• Log P: 3.2695513
• Molar Refractivity: 122.7521 cm^3
• Polarizability: 46.589844 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds