2-[(2E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyanoprop-2-enamido]benzoic acid

• ChemBase ID: 234227
• Molecular Formular: C19H15ClN2O5
• Molecular Mass: 386.7858
• Monoisotopic Mass: 386.06694927
• SMILES: C(=C\c1cc(c(c(c1)OC)OC)Cl)(/C(=O)Nc1c(C(=O)O)cccc1)\C#N
• Canonical SMILES: N#C/C(=C\c1cc(Cl)c(c(c1)OC)OC)/C(=O)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C19H15ClN2O5/c1-26-16-9-11(8-14(20)17(16)27-2)7-12(10-21)18(23)22-15-6-4-3-5-13(15)19(24)25/h3-9H,1-2H3,(H,22,23)(H,24,25)/b12-7+
• InChIKey: IXUNVUXUGUEWBQ-KPKJPENVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyanoprop-2-enamido]benzoic acid
• IUPAC Traditional name: 2-[(2E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyanoprop-2-enamido]benzoic acid
• Synonyms: 2-{[(2E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyanoprop-2-enoyl]amino}benzoic acid

Database IDs

• MDL Number: MFCD02605204
• PubChem SID: 164290137
• PubChem CID: 2172366

CALCULATED PROPERTIES

• Acid pKa: 3.549386
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.0343835
• LogD (pH = 7.4): 0.6184908
• Log P: 3.9785318
• Molar Refractivity: 101.3782 cm^3
• Polarizability: 37.495823 Å^3
• Polar Surface Area: 108.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.867

Product Information

• Purity: 95%