(2E)-3-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid

• ChemBase ID: 260145
• Molecular Formular: C17H17NO4
• Molecular Mass: 299.32118
• Monoisotopic Mass: 299.11575803
• SMILES: C(=O)(/C=C/c1cc(c(OCc2cnccc2)cc1)OCC)O
• Canonical SMILES: CCOc1cc(/C=C/C(=O)O)ccc1OCc1cccnc1
• InChI: InChI=1S/C17H17NO4/c1-2-21-16-10-13(6-8-17(19)20)5-7-15(16)22-12-14-4-3-9-18-11-14/h3-11H,2,12H2,1H3,(H,19,20)/b8-6+
• InChIKey: KYHIBRIPZXAJCM-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid
• Synonyms: (2E)-3-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid

Database IDs

• MDL Number: MFCD08442296
• PubChem SID: 164316055
• PubChem CID: 16769138

CALCULATED PROPERTIES

• Acid pKa: 3.7742574
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1139055
• LogD (pH = 7.4): -0.47738284
• Log P: 1.7963337
• Molar Refractivity: 83.1906 cm^3
• Polarizability: 31.765009 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): 2.697

Product Information

• Purity: 95%