(2E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoic acid

• ChemBase ID: 233994
• Molecular Formular: C12H13ClO4
• Molecular Mass: 256.68222
• Monoisotopic Mass: 256.05023658
• SMILES: c1(c(cc(/C=C/C(=O)O)cc1OCC)Cl)OC
• Canonical SMILES: CCOc1cc(/C=C/C(=O)O)cc(c1OC)Cl
• InChI: InChI=1S/C12H13ClO4/c1-3-17-10-7-8(4-5-11(14)15)6-9(13)12(10)16-2/h4-7H,3H2,1-2H3,(H,14,15)/b5-4+
• InChIKey: UTWYQAAVDDGOMA-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoic acid
• Synonyms: (2E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)acrylic acid

Database IDs

• MDL Number: MFCD02256403
• PubChem SID: 164289904
• PubChem CID: 2113971

CALCULATED PROPERTIES

• Acid pKa: 3.7163131
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9985503
• LogD (pH = 7.4): -0.51723105
• Log P: 2.7815964
• Molar Refractivity: 65.5397 cm^3
• Polarizability: 25.022936 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.981

Product Information

• Purity: 95%