methyl 4-{[2,4-dichloro-5,5-dimethoxy-3-oxo-4-(prop-2-en-1-yl)cyclopent-1-en-1-yl]amino}butanoate

• ChemBase ID: 191025
• Molecular Formular: C15H21Cl2NO5
• Molecular Mass: 366.23694
• Monoisotopic Mass: 365.07967814
• SMILES: C1(C(=C(C(=O)C1(Cl)CC=C)Cl)NCCCC(=O)OC)(OC)OC
• Canonical SMILES: COC1(OC)C(=C(C(=O)C1(Cl)CC=C)Cl)NCCCC(=O)OC
• InChI: InChI=1S/C15H21Cl2NO5/c1-5-8-14(17)13(20)11(16)12(15(14,22-3)23-4)18-9-6-7-10(19)21-2/h5,18H,1,6-9H2,2-4H3
• InChIKey: CUXOALBLUZGGKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[2,4-dichloro-5,5-dimethoxy-3-oxo-4-(prop-2-en-1-yl)cyclopent-1-en-1-yl]amino}butanoate
• IUPAC Traditional name: methyl 4-{[2,4-dichloro-5,5-dimethoxy-3-oxo-4-(prop-2-en-1-yl)cyclopent-1-en-1-yl]amino}butanoate

Database IDs

• PubChem SID: 164246935
• PubChem CID: 3742392

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.461473
• LogD (pH = 7.4): 2.461473
• Log P: 2.461473
• Molar Refractivity: 88.7663 cm^3
• Polarizability: 34.352676 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds