(2E)-N-[2-acetyl-4-(prop-1-en-2-yl)cyclopent-1-en-1-yl]-3-phenylprop-2-enamide

• ChemBase ID: 181890
• Molecular Formular: C19H21NO2
• Molecular Mass: 295.37554
• Monoisotopic Mass: 295.15722892
• SMILES: C1(=C(NC(=O)/C=C/c2ccccc2)CC(C1)C(=C)C)C(=O)C
• Canonical SMILES: O=C(NC1=C(CC(C1)C(=C)C)C(=O)C)/C=C/c1ccccc1
• InChI: InChI=1S/C19H21NO2/c1-13(2)16-11-17(14(3)21)18(12-16)20-19(22)10-9-15-7-5-4-6-8-15/h4-10,16H,1,11-12H2,2-3H3,(H,20,22)/b10-9+
• InChIKey: VNRCAYMQDJDRNH-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-[2-acetyl-4-(prop-1-en-2-yl)cyclopent-1-en-1-yl]-3-phenylprop-2-enamide
• IUPAC Traditional name: (2E)-N-[2-acetyl-4-(prop-1-en-2-yl)cyclopent-1-en-1-yl]-3-phenylprop-2-enamide

Database IDs

• PubChem SID: 164237800
• PubChem CID: 6302664

CALCULATED PROPERTIES

• Acid pKa: 13.820055
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0109055
• LogD (pH = 7.4): 3.0109053
• Log P: 3.0109055
• Molar Refractivity: 90.7114 cm^3
• Polarizability: 34.184788 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds