(2E)-N-{1-[(2Z)-6,6-dimethyl-3-oxobicyclo[3.1.0]hexan-2-ylidene]ethyl}-3-phenylprop-2-enamide

• ChemBase ID: 182403
• Molecular Formular: C19H21NO2
• Molecular Mass: 295.37554
• Monoisotopic Mass: 295.15722892
• SMILES: C12C(C1CC(=O)/C/2=C(\NC(=O)/C=C/c1ccccc1)/C)(C)C
• Canonical SMILES: O=C(N/C(=C/1\C(=O)CC2C1C2(C)C)/C)/C=C/c1ccccc1
• InChI: InChI=1S/C19H21NO2/c1-12(17-15(21)11-14-18(17)19(14,2)3)20-16(22)10-9-13-7-5-4-6-8-13/h4-10,14,18H,11H2,1-3H3,(H,20,22)/b10-9+,17-12+
• InChIKey: NCSNEZMBFGPRKD-BLDRAUNHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-{1-[(2Z)-6,6-dimethyl-3-oxobicyclo[3.1.0]hexan-2-ylidene]ethyl}-3-phenylprop-2-enamide
• IUPAC Traditional name: (2E)-N-{1-[(2Z)-6,6-dimethyl-3-oxobicyclo[3.1.0]hexan-2-ylidene]ethyl}-3-phenylprop-2-enamide

Database IDs

• PubChem SID: 164238313
• PubChem CID: 5726986

CALCULATED PROPERTIES

• Acid pKa: 13.847429
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7707677
• LogD (pH = 7.4): 2.7707675
• Log P: 2.7707677
• Molar Refractivity: 89.0563 cm^3
• Polarizability: 33.68797 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds