4-(6-bromo-2-oxo-2H-chromen-3-yl)-7-hydroxy-8-[(4-methylpiperidin-1-yl)methyl]-2H-chromen-2-one

• ChemBase ID: 210686
• Molecular Formular: C25H22BrNO5
• Molecular Mass: 496.34988
• Monoisotopic Mass: 495.06813481
• SMILES: c1(c2c(=O)oc3c(c2)cc(cc3)Br)c2c(c(CN3CCC(CC3)C)c(cc2)O)oc(=O)c1
• Canonical SMILES: CC1CCN(CC1)Cc1c(O)ccc2c1oc(=O)cc2c1cc2cc(Br)ccc2oc1=O
• InChI: InChI=1S/C25H22BrNO5/c1-14-6-8-27(9-7-14)13-20-21(28)4-3-17-18(12-23(29)32-24(17)20)19-11-15-10-16(26)2-5-22(15)31-25(19)30/h2-5,10-12,14,28H,6-9,13H2,1H3
• InChIKey: XHNZOGCBHMNNRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-bromo-2-oxo-2H-chromen-3-yl)-7-hydroxy-8-[(4-methylpiperidin-1-yl)methyl]-2H-chromen-2-one
• IUPAC Traditional name: 4-(6-bromo-2-oxochromen-3-yl)-7-hydroxy-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one

Database IDs

• PubChem SID: 164266596
• PubChem CID: 6216905

CALCULATED PROPERTIES

• Acid pKa: 6.440632
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1447678
• LogD (pH = 7.4): 3.0588615
• Log P: 3.0819852
• Molar Refractivity: 125.5691 cm^3
• Polarizability: 47.70611 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds