4-bromo-N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)benzamide

• ChemBase ID: 189369
• Molecular Formular: C18H14BrNO3
• Molecular Mass: 372.21266
• Monoisotopic Mass: 371.01570531
• SMILES: c12c(c(cc(=O)o1)C)cc(NC(=O)c1ccc(cc1)Br)c(c2)C
• Canonical SMILES: Brc1ccc(cc1)C(=O)Nc1cc2c(C)cc(=O)oc2cc1C
• InChI: InChI=1S/C18H14BrNO3/c1-10-8-17(21)23-16-7-11(2)15(9-14(10)16)20-18(22)12-3-5-13(19)6-4-12/h3-9H,1-2H3,(H,20,22)
• InChIKey: SKCMITFTZTWUII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)benzamide
• IUPAC Traditional name: 4-bromo-N-(4,7-dimethyl-2-oxochromen-6-yl)benzamide

Database IDs

• PubChem SID: 164245279
• PubChem CID: 603864

CALCULATED PROPERTIES

• Acid pKa: 11.580588
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.456813
• LogD (pH = 7.4): 4.4567857
• Log P: 4.456813
• Molar Refractivity: 94.0281 cm^3
• Polarizability: 34.67222 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds