2,5-dichloro-3-(1H-imidazol-1-yl)-4,4-dimethoxy-5-(prop-2-en-1-yl)cyclopent-2-en-1-one

• ChemBase ID: 190912
• Molecular Formular: C13H14Cl2N2O3
• Molecular Mass: 317.16786
• Monoisotopic Mass: 316.03814768
• SMILES: C1(C(=C(C(=O)C1(Cl)CC=C)Cl)n1cncc1)(OC)OC
• Canonical SMILES: C=CCC1(Cl)C(=O)C(=C(C1(OC)OC)n1cncc1)Cl
• InChI: InChI=1S/C13H14Cl2N2O3/c1-4-5-12(15)11(18)9(14)10(13(12,19-2)20-3)17-7-6-16-8-17/h4,6-8H,1,5H2,2-3H3
• InChIKey: ZUVYSAOBMMEBIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichloro-3-(1H-imidazol-1-yl)-4,4-dimethoxy-5-(prop-2-en-1-yl)cyclopent-2-en-1-one
• IUPAC Traditional name: 2,5-dichloro-3-(imidazol-1-yl)-4,4-dimethoxy-5-(prop-2-en-1-yl)cyclopent-2-en-1-one

Database IDs

• PubChem SID: 164246822
• PubChem CID: 3774616

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1117756
• LogD (pH = 7.4): 2.5519674
• Log P: 2.583252
• Molar Refractivity: 77.6743 cm^3
• Polarizability: 29.674269 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds