(2E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoic acid

• ChemBase ID: 240038
• Molecular Formular: C14H17ClO4
• Molecular Mass: 284.73538
• Monoisotopic Mass: 284.0815367
• SMILES: c1(c(cc(/C=C/C(=O)O)cc1OC)Cl)OCC(C)C
• Canonical SMILES: COc1cc(/C=C/C(=O)O)cc(c1OCC(C)C)Cl
• InChI: InChI=1S/C14H17ClO4/c1-9(2)8-19-14-11(15)6-10(4-5-13(16)17)7-12(14)18-3/h4-7,9H,8H2,1-3H3,(H,16,17)/b5-4+
• InChIKey: YTYZKOPTJUDXGV-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoic acid
• Synonyms: (2E)-3-(3-chloro-4-isobutoxy-5-methoxyphenyl)acrylic acid

Database IDs

• MDL Number: MFCD06357879
• PubChem SID: 164295948
• PubChem CID: 2512661

CALCULATED PROPERTIES

• Acid pKa: 3.525906
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7023364
• LogD (pH = 7.4): 0.30160582
• Log P: 3.6690915
• Molar Refractivity: 74.5353 cm^3
• Polarizability: 28.683653 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.908

Product Information

• Purity: 95%