(2-chloro-3-phenylprop-2-en-1-ylidene)amino N-(2,6-difluorobenzoyl)carbamate

• ChemBase ID: 95690
• Molecular Formular: C17H11ClF2N2O3
• Molecular Mass: 364.7306464
• Monoisotopic Mass: 364.04262634
• SMILES: N(C(=O)c1c(cccc1F)F)C(=O)O/N=C/C(=C/c1ccccc1)/Cl
• Canonical SMILES: O=C(NC(=O)c1c(F)cccc1F)O/N=C/C(=C/c1ccccc1)/Cl
• InChI: InChI=1S/C17H11ClF2N2O3/c18-12(9-11-5-2-1-3-6-11)10-21-25-17(24)22-16(23)15-13(19)7-4-8-14(15)20/h1-10H,(H,22,23,24)
• InChIKey: CEKDMJXFFHAJQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloro-3-phenylprop-2-en-1-ylidene)amino N-(2,6-difluorobenzoyl)carbamate
• IUPAC Traditional name: (2-chloro-3-phenylprop-2-en-1-ylidene)amino N-(2,6-difluorobenzoyl)carbamate
• Synonyms: [({[(2-chloro-3-phenylprop-2-enylidene)amino]oxy}carbonyl)amino](2,6-difluorophenyl)methanone

Database IDs

• MDL Number: MFCD00830173
• PubChem SID: 162082339
• PubChem CID: 9582282

CALCULATED PROPERTIES

• Acid pKa: 3.4606965
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.621684
• LogD (pH = 7.4): 2.374791
• Log P: 4.313436
• Molar Refractivity: 89.2449 cm^3
• Polarizability: 32.795525 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true