2-[3-(4-chlorophenyl)prop-2-enoyl]phenyl acetate

• ChemBase ID: 85049
• Molecular Formular: C17H13ClO3
• Molecular Mass: 300.73632
• Monoisotopic Mass: 300.05532196
• SMILES: O(c1c(cccc1)C(=O)/C=C/c1ccc(cc1)Cl)C(=O)C
• Canonical SMILES: CC(=O)Oc1ccccc1C(=O)/C=C/c1ccc(cc1)Cl
• InChI: InChI=1S/C17H13ClO3/c1-12(19)21-17-5-3-2-4-15(17)16(20)11-8-13-6-9-14(18)10-7-13/h2-11H,1H3
• InChIKey: DNSODJKPYVIQPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(4-chlorophenyl)prop-2-enoyl]phenyl acetate
• IUPAC Traditional name: 2-[3-(4-chlorophenyl)prop-2-enoyl]phenyl acetate
• Synonyms: 2-[3-(4-chlorophenyl)acryloyl]phenyl acetate

Database IDs

• MDL Number: MFCD00220697
• PubChem SID: 162072165
• PubChem CID: 5356343

CALCULATED PROPERTIES

• Acid pKa: 16.19688
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.101631
• LogD (pH = 7.4): 4.101631
• Log P: 4.101631
• Molar Refractivity: 82.8142 cm^3
• Polarizability: 31.618896 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true