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

• ChemBase ID: 85144
• Molecular Formular: C19H17ClO4
• Molecular Mass: 344.78888
• Monoisotopic Mass: 344.0815367
• SMILES: O=C(COc1ccc(cc1)C(=O)/C=C/c1ccc(cc1)Cl)OCC
• Canonical SMILES: CCOC(=O)COc1ccc(cc1)C(=O)/C=C/c1ccc(cc1)Cl
• InChI: InChI=1S/C19H17ClO4/c1-2-23-19(22)13-24-17-10-6-15(7-11-17)18(21)12-5-14-3-8-16(20)9-4-14/h3-12H,2,13H2,1H3
• InChIKey: GSUYLOKWDMGKHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00831934
• PubChem SID: 162072260
• PubChem CID: 5712199

CALCULATED PROPERTIES

• Acid pKa: 17.019716
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3173842
• LogD (pH = 7.4): 4.3173842
• Log P: 4.3173842
• Molar Refractivity: 93.7473 cm^3
• Polarizability: 36.003944 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true