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

• ChemBase ID: 208379
• Molecular Formular: C23H20BrNO5
• Molecular Mass: 470.3126
• Monoisotopic Mass: 469.05248475
• SMILES: c1(c2c(=O)oc3c(c2)cc(cc3)Br)c2c(c(c(cc2)O)CN(CC)CC)oc(=O)c1
• Canonical SMILES: CCN(Cc1c(O)ccc2c1oc(=O)cc2c1cc2cc(Br)ccc2oc1=O)CC
• InChI: InChI=1S/C23H20BrNO5/c1-3-25(4-2)12-18-19(26)7-6-15-16(11-21(27)30-22(15)18)17-10-13-9-14(24)5-8-20(13)29-23(17)28/h5-11,26H,3-4,12H2,1-2H3
• InChIKey: ADXKNYOMNFURJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264289
• PubChem CID: 5577931

CALCULATED PROPERTIES

• Acid pKa: 6.440202
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7298948
• LogD (pH = 7.4): 2.6429577
• Log P: 2.6621583
• Molar Refractivity: 118.3757 cm^3
• Polarizability: 44.761116 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds