(2E)-3-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid

• ChemBase ID: 279712
• Molecular Formular: C17H17NO3
• Molecular Mass: 283.32178
• Monoisotopic Mass: 283.12084341
• SMILES: c1(c(cc(/C=C/C(=O)O)cc1C)C)OCc1cnccc1
• Canonical SMILES: OC(=O)/C=C/c1cc(C)c(c(c1)C)OCc1cccnc1
• InChI: InChI=1S/C17H17NO3/c1-12-8-14(5-6-16(19)20)9-13(2)17(12)21-11-15-4-3-7-18-10-15/h3-10H,11H2,1-2H3,(H,19,20)/b6-5+
• InChIKey: DDPLTOVOCMJWAA-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid
• Synonyms: (2E)-3-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]acrylic acid

Database IDs

• MDL Number: MFCD08444806
• PubChem SID: 164335622
• PubChem CID: 16228242

CALCULATED PROPERTIES

• Acid pKa: 4.091257
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2175431
• LogD (pH = 7.4): 0.53807676
• Log P: 2.7459698
• Molar Refractivity: 82.0612 cm^3
• Polarizability: 30.928793 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.427

Product Information

• Purity: 95%