2-{4-[3-(4-chlorophenyl)prop-2-enoyl]phenoxy}acetonitrile

• ChemBase ID: 85142
• Molecular Formular: C17H12ClNO2
• Molecular Mass: 297.73568
• Monoisotopic Mass: 297.05565631
• SMILES: N#CCOc1ccc(cc1)C(=O)/C=C/c1ccc(cc1)Cl
• Canonical SMILES: N#CCOc1ccc(cc1)C(=O)/C=C/c1ccc(cc1)Cl
• InChI: InChI=1S/C17H12ClNO2/c18-15-6-1-13(2-7-15)3-10-17(20)14-4-8-16(9-5-14)21-12-11-19/h1-10H,12H2
• InChIKey: QOUGWVGHMBVRHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[3-(4-chlorophenyl)prop-2-enoyl]phenoxy}acetonitrile
• IUPAC Traditional name: 2-{4-[3-(4-chlorophenyl)prop-2-enoyl]phenoxy}acetonitrile
• Synonyms: 2-{4-[3-(4-chlorophenyl)acryloyl]phenoxy}acetonitrile

Database IDs

• MDL Number: MFCD00831932
• PubChem SID: 162072258
• PubChem CID: 5712197

CALCULATED PROPERTIES

• Acid pKa: 17.014914
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8726308
• LogD (pH = 7.4): 3.8726308
• Log P: 3.8726308
• Molar Refractivity: 83.2089 cm^3
• Polarizability: 31.38925 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true