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

• ChemBase ID: 237161
• Molecular Formular: C13H15ClO4
• Molecular Mass: 270.7088
• Monoisotopic Mass: 270.06588664
• SMILES: c1(c(cc(/C=C/C(=O)O)cc1OC)Cl)OC(C)C
• Canonical SMILES: COc1cc(/C=C/C(=O)O)cc(c1OC(C)C)Cl
• InChI: InChI=1S/C13H15ClO4/c1-8(2)18-13-10(14)6-9(4-5-12(15)16)7-11(13)17-3/h4-8H,1-3H3,(H,15,16)/b5-4+
• InChIKey: NGDANODNQTZPDT-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02256384
• PubChem SID: 164293071
• PubChem CID: 6156477

CALCULATED PROPERTIES

• Acid pKa: 3.4689293
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1766464
• LogD (pH = 7.4): -0.18626256
• Log P: 3.1981714
• Molar Refractivity: 69.9585 cm^3
• Polarizability: 26.85234 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 3.289

Product Information

• Purity: 95%