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

• ChemBase ID: 209559
• Molecular Formular: C24H22ClNO5
• Molecular Mass: 439.88818
• Monoisotopic Mass: 439.11865049
• SMILES: c1(c2c(=O)oc3c(c2)cc(cc3)Cl)c2c(c(c(cc2)O)CN(CCCC)C)oc(=O)c1
• Canonical SMILES: CCCCN(Cc1c(O)ccc2c1oc(=O)cc2c1cc2cc(Cl)ccc2oc1=O)C
• InChI: InChI=1S/C24H22ClNO5/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: RWZJUHUXGRRCHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265469
• PubChem CID: 5578566

CALCULATED PROPERTIES

• Acid pKa: 6.4405904
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1688776
• LogD (pH = 7.4): 3.082755
• Log P: 3.1048434
• Molar Refractivity: 119.9341 cm^3
• Polarizability: 45.709957 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