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

• ChemBase ID: 190973
• Molecular Formular: C17H19Cl2NO3
• Molecular Mass: 356.24366
• Monoisotopic Mass: 355.07419883
• SMILES: C1(=C(C(=O)C(C1(OC)OC)(Cl)CC=C)Cl)NCc1ccccc1
• Canonical SMILES: COC1(OC)C(=C(C(=O)C1(Cl)CC=C)Cl)NCc1ccccc1
• InChI: InChI=1S/C17H19Cl2NO3/c1-4-10-16(19)15(21)13(18)14(17(16,22-2)23-3)20-11-12-8-6-5-7-9-12/h4-9,20H,1,10-11H2,2-3H3
• InChIKey: PGUYDRDKJQWKGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246883
• PubChem CID: 561309

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0363946
• LogD (pH = 7.4): 4.0363946
• Log P: 4.0363946
• Molar Refractivity: 93.0708 cm^3
• Polarizability: 35.672974 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds