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

• ChemBase ID: 85143
• Molecular Formular: C18H15ClO4
• Molecular Mass: 330.7623
• Monoisotopic Mass: 330.06588664
• SMILES: O=C(COc1ccc(cc1)C(=O)/C=C/c1ccc(cc1)Cl)OC
• Canonical SMILES: COC(=O)COc1ccc(cc1)C(=O)/C=C/c1ccc(cc1)Cl
• InChI: InChI=1S/C18H15ClO4/c1-22-18(21)12-23-16-9-5-14(6-10-16)17(20)11-4-13-2-7-15(19)8-3-13/h2-11H,12H2,1H3
• InChIKey: QVZWSYZRLOUGAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00831933
• PubChem SID: 162072259
• PubChem CID: 5712198

CALCULATED PROPERTIES

• Acid pKa: 17.019716
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.960576
• LogD (pH = 7.4): 3.960576
• Log P: 3.960576
• Molar Refractivity: 88.9987 cm^3
• Polarizability: 34.166164 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true