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

• ChemBase ID: 240045
• Molecular Formular: C13H15ClO4
• Molecular Mass: 270.7088
• Monoisotopic Mass: 270.06588664
• SMILES: c1(c(cc(/C=C/C(=O)O)cc1OC)Cl)OCCC
• Canonical SMILES: CCCOc1c(Cl)cc(cc1OC)/C=C/C(=O)O
• InChI: InChI=1S/C13H15ClO4/c1-3-6-18-13-10(14)7-9(4-5-12(15)16)8-11(13)17-2/h4-5,7-8H,3,6H2,1-2H3,(H,15,16)/b5-4+
• InChIKey: XYDJPUHQOUOTHP-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02256348
• PubChem SID: 164295955
• PubChem CID: 2512668

CALCULATED PROPERTIES

• Acid pKa: 3.5260167
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.33747
• LogD (pH = 7.4): -0.063332595
• Log P: 3.3041189
• Molar Refractivity: 70.0637 cm^3
• Polarizability: 26.852392 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.51

Product Information

• Purity: 95%