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

• ChemBase ID: 120020
• Molecular Formular: C14H10Cl2N2O3
• Molecular Mass: 325.1468
• Monoisotopic Mass: 324.00684755
• SMILES: n1(c(c(nc1)Cl)Cl)Cc1c2c(oc(=O)c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)oc(=O)cc2Cn1cnc(c1Cl)Cl
• InChI: InChI=1S/C14H10Cl2N2O3/c1-20-9-2-3-10-8(4-12(19)21-11(10)5-9)6-18-7-17-13(15)14(18)16/h2-5,7H,6H2,1H3
• InChIKey: FGERGSUCLLSENO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162214373
• PubChem CID: 49651886

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3831131
• LogD (pH = 7.4): 2.384599
• Log P: 2.3846178
• Molar Refractivity: 80.3887 cm^3
• Polarizability: 30.446016 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true