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

• ChemBase ID: 210441
• Molecular Formular: C25H23BrN2O5
• Molecular Mass: 511.36452
• Monoisotopic Mass: 510.07903385
• SMILES: c1(c2c(=O)oc3c(c2)cc(cc3)Br)c2c(c(CN3CCN(CC3)CC)c(cc2)O)oc(=O)c1
• Canonical SMILES: CCN1CCN(CC1)Cc1c(O)ccc2c1oc(=O)cc2c1cc2cc(Br)ccc2oc1=O
• InChI: InChI=1S/C25H23BrN2O5/c1-2-27-7-9-28(10-8-27)14-20-21(29)5-4-17-18(13-23(30)33-24(17)20)19-12-15-11-16(26)3-6-22(15)32-25(19)31/h3-6,11-13,29H,2,7-10,14H2,1H3
• InChIKey: RCAZFRAZCTXMQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266351
• PubChem CID: 6216845

CALCULATED PROPERTIES

• Acid pKa: 8.538435
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1811118
• LogD (pH = 7.4): 2.2168221
• Log P: 2.1956544
• Molar Refractivity: 129.6772 cm^3
• Polarizability: 49.235493 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds