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

• ChemBase ID: 236049
• Molecular Formular: C14H17ClO4
• Molecular Mass: 284.73538
• Monoisotopic Mass: 284.0815367
• SMILES: c1(c(cc(/C=C/C(=O)O)cc1OCC)Cl)OCCC
• Canonical SMILES: CCCOc1c(Cl)cc(cc1OCC)/C=C/C(=O)O
• InChI: InChI=1S/C14H17ClO4/c1-3-7-19-14-11(15)8-10(5-6-13(16)17)9-12(14)18-4-2/h5-6,8-9H,3-4,7H2,1-2H3,(H,16,17)/b6-5+
• InChIKey: FYLWDNBTOCCUAF-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02256413
• PubChem SID: 164291959
• PubChem CID: 2081034

CALCULATED PROPERTIES

• Acid pKa: 3.6479645
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8118607
• LogD (pH = 7.4): 0.33523268
• Log P: 3.6609268
• Molar Refractivity: 74.8123 cm^3
• Polarizability: 28.683521 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.038

Product Information

• Purity: 95%