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

• ChemBase ID: 208512
• Molecular Formular: C21H16BrNO5
• Molecular Mass: 442.25944
• Monoisotopic Mass: 441.02118462
• SMILES: c1(c2c(=O)oc3c(c2)cc(cc3)Br)c2c(c(c(cc2)O)CN(C)C)oc(=O)c1
• Canonical SMILES: CN(Cc1c(O)ccc2c1oc(=O)cc2c1cc2cc(Br)ccc2oc1=O)C
• InChI: InChI=1S/C21H16BrNO5/c1-23(2)10-16-17(24)5-4-13-14(9-19(25)28-20(13)16)15-8-11-7-12(22)3-6-18(11)27-21(15)26/h3-9,24H,10H2,1-2H3
• InChIKey: YINFMRAMOMNGQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264422
• PubChem CID: 5578007

CALCULATED PROPERTIES

• Acid pKa: 6.4366803
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0854172
• LogD (pH = 7.4): 1.988989
• Log P: 1.976936
• Molar Refractivity: 108.8785 cm^3
• Polarizability: 41.10759 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