4-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-7-methyl-2H-chromen-2-one

• ChemBase ID: 123671
• Molecular Formular: C14H10Cl2N2O2
• Molecular Mass: 309.1474
• Monoisotopic Mass: 308.01193293
• SMILES: n1(c(c(nc1)Cl)Cl)Cc1c2c(oc(=O)c1)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)oc(=O)cc2Cn1cnc(c1Cl)Cl
• InChI: InChI=1S/C14H10Cl2N2O2/c1-8-2-3-10-9(5-12(19)20-11(10)4-8)6-18-7-17-13(15)14(18)16/h2-5,7H,6H2,1H3
• InChIKey: GNHNMHFEJRWVPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-7-methyl-2H-chromen-2-one
• IUPAC Traditional name: 4-[(4,5-dichloroimidazol-1-yl)methyl]-7-methylchromen-2-one
• Synonyms: 4-((4,5-dichloro-1H-imidazol-1-yl)methyl)-7-methyl-2H-chromen-2-one

Database IDs

• PubChem SID: 162218024
• PubChem CID: 45495709

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.054206
• LogD (pH = 7.4): 3.0556915
• Log P: 3.0557106
• Molar Refractivity: 78.9667 cm^3
• Polarizability: 29.650352 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true