2,5-dichloro-3-[(2-hydroxyethyl)amino]-4,4-dimethoxy-5-(prop-2-en-1-yl)cyclopent-2-en-1-one

• ChemBase ID: 190874
• Molecular Formular: C12H17Cl2NO4
• Molecular Mass: 310.17368
• Monoisotopic Mass: 309.05346339
• SMILES: C1(C(=C(C(=O)C1(Cl)CC=C)Cl)NCCO)(OC)OC
• Canonical SMILES: OCCNC1=C(Cl)C(=O)C(C1(OC)OC)(Cl)CC=C
• InChI: InChI=1S/C12H17Cl2NO4/c1-4-5-11(14)10(17)8(13)9(15-6-7-16)12(11,18-2)19-3/h4,15-16H,1,5-7H2,2-3H3
• InChIKey: AIYVPAUUTQYBEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246784
• PubChem CID: 3072342

CALCULATED PROPERTIES

• Acid pKa: 15.588625
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6218197
• LogD (pH = 7.4): 1.6218197
• Log P: 1.6218197
• Molar Refractivity: 74.7505 cm^3
• Polarizability: 28.67601 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds