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

• ChemBase ID: 208393
• Molecular Formular: C25H23BrN2O6
• Molecular Mass: 527.36392
• Monoisotopic Mass: 526.07394847
• SMILES: c1(c2c(=O)oc3c(c2)cc(cc3)Br)c2c(c(CN3CCN(CC3)CCO)c(cc2)O)oc(=O)c1
• Canonical SMILES: OCCN1CCN(CC1)Cc1c(O)ccc2c1oc(=O)cc2c1cc2cc(Br)ccc2oc1=O
• InChI: InChI=1S/C25H23BrN2O6/c26-16-1-4-22-15(11-16)12-19(25(32)33-22)18-13-23(31)34-24-17(18)2-3-21(30)20(24)14-28-7-5-27(6-8-28)9-10-29/h1-4,11-13,29-30H,5-10,14H2
• InChIKey: VURIFMSHLHWWGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264303
• PubChem CID: 5577937

CALCULATED PROPERTIES

• Acid pKa: 6.549171
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.27115643
• LogD (pH = 7.4): 1.2416712
• Log P: 1.1931909
• Molar Refractivity: 131.2209 cm^3
• Polarizability: 49.903084 Å^3
• Polar Surface Area: 99.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds