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

• ChemBase ID: 279799
• Molecular Formular: C17H17NO4
• Molecular Mass: 299.32118
• Monoisotopic Mass: 299.11575803
• SMILES: C(=O)(/C=C/c1cc(c(OCc2ncccc2)cc1)OCC)O
• Canonical SMILES: CCOc1cc(/C=C/C(=O)O)ccc1OCc1ccccn1
• InChI: InChI=1S/C17H17NO4/c1-2-21-16-11-13(7-9-17(19)20)6-8-15(16)22-12-14-5-3-4-10-18-14/h3-11H,2,12H2,1H3,(H,19,20)/b9-7+
• InChIKey: AAELQNIRDLOXLD-VQHVLOKHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444916
• PubChem SID: 164335709
• PubChem CID: 16228349

CALCULATED PROPERTIES

• Acid pKa: 3.3778338
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0572547
• LogD (pH = 7.4): -0.4939935
• Log P: 2.1137562
• Molar Refractivity: 82.6684 cm^3
• Polarizability: 31.766068 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.697

Product Information

• Purity: 95%