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

• ChemBase ID: 191094
• Molecular Formular: C14H21Cl2NO3
• Molecular Mass: 322.22744
• Monoisotopic Mass: 321.0898489
• SMILES: C1(C(=C(C(=O)C1(Cl)CC=C)Cl)N(CC)CC)(OC)OC
• Canonical SMILES: C=CCC1(Cl)C(=O)C(=C(C1(OC)OC)N(CC)CC)Cl
• InChI: InChI=1S/C14H21Cl2NO3/c1-6-9-13(16)12(18)10(15)11(17(7-2)8-3)14(13,19-4)20-5/h6H,1,7-9H2,2-5H3
• InChIKey: GINSEJHUHKRBSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247004
• PubChem CID: 4296401

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4055643
• LogD (pH = 7.4): 3.4085474
• Log P: 3.4085855
• Molar Refractivity: 83.2501 cm^3
• Polarizability: 31.644978 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds