4-[3-(2,4-dimethoxyphenyl)prop-2-enoyl]phenyl 4-chlorobenzoate

• ChemBase ID: 85234
• Molecular Formular: C24H19ClO5
• Molecular Mass: 422.85766
• Monoisotopic Mass: 422.09210139
• SMILES: O(c1ccc(cc1)C(=O)/C=C/c1ccc(cc1OC)OC)C(=O)c1ccc(cc1)Cl
• Canonical SMILES: COc1cc(OC)ccc1/C=C/C(=O)c1ccc(cc1)OC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C24H19ClO5/c1-28-21-13-7-17(23(15-21)29-2)8-14-22(26)16-5-11-20(12-6-16)30-24(27)18-3-9-19(25)10-4-18/h3-15H,1-2H3
• InChIKey: KMPULMSHNFVSPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(2,4-dimethoxyphenyl)prop-2-enoyl]phenyl 4-chlorobenzoate
• IUPAC Traditional name: 4-[3-(2,4-dimethoxyphenyl)prop-2-enoyl]phenyl 4-chlorobenzoate
• Synonyms: 4-[3-(2,4-dimethoxyphenyl)acryloyl]phenyl 4-chlorobenzoate

Database IDs

• MDL Number: MFCD00169682
• PubChem SID: 162072350
• PubChem CID: 5712204

CALCULATED PROPERTIES

• Acid pKa: 16.591116
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.8404627
• LogD (pH = 7.4): 5.8404627
• Log P: 5.8404627
• Molar Refractivity: 116.4111 cm^3
• Polarizability: 44.38859 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false