1-(4-bromophenyl)-N-(2-methylphenyl)-4-oxo-2-[(E)-2-phenylethenyl]azetidine-2-carboxamide

• ChemBase ID: 215995
• Molecular Formular: C25H21BrN2O2
• Molecular Mass: 461.35044
• Monoisotopic Mass: 460.07863992
• SMILES: C1(N(C(=O)C1)c1ccc(cc1)Br)(C(=O)Nc1c(C)cccc1)/C=C/c1ccccc1
• Canonical SMILES: Brc1ccc(cc1)N1C(=O)CC1(/C=C/c1ccccc1)C(=O)Nc1ccccc1C
• InChI: InChI=1S/C25H21BrN2O2/c1-18-7-5-6-10-22(18)27-24(30)25(16-15-19-8-3-2-4-9-19)17-23(29)28(25)21-13-11-20(26)12-14-21/h2-16H,17H2,1H3,(H,27,30)/b16-15+
• InChIKey: BZEHVOILKJCLGX-FOCLMDBBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)-N-(2-methylphenyl)-4-oxo-2-[(E)-2-phenylethenyl]azetidine-2-carboxamide
• IUPAC Traditional name: 1-(4-bromophenyl)-N-(2-methylphenyl)-4-oxo-2-[(E)-2-phenylethenyl]azetidine-2-carboxamide

Database IDs

• PubChem SID: 164271905
• PubChem CID: 16406480

CALCULATED PROPERTIES

• Acid pKa: 13.127862
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.8301263
• LogD (pH = 7.4): 5.8301253
• Log P: 5.8301263
• Molar Refractivity: 123.8443 cm^3
• Polarizability: 46.497814 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds