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

• ChemBase ID: 279775
• Molecular Formular: C16H15NO4
• Molecular Mass: 285.2946
• Monoisotopic Mass: 285.10010797
• SMILES: c1(OCc2cnccc2)c(ccc(/C=C/C(=O)O)c1)OC
• Canonical SMILES: COc1ccc(cc1OCc1cccnc1)/C=C/C(=O)O
• InChI: InChI=1S/C16H15NO4/c1-20-14-6-4-12(5-7-16(18)19)9-15(14)21-11-13-3-2-8-17-10-13/h2-10H,11H2,1H3,(H,18,19)/b7-5+
• InChIKey: REGLSVUSLMXRLH-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444888
• PubChem SID: 164335685
• PubChem CID: 16228320

CALCULATED PROPERTIES

• Acid pKa: 3.5797417
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.62894225
• LogD (pH = 7.4): -0.9048406
• Log P: 1.3604318
• Molar Refractivity: 78.442 cm^3
• Polarizability: 29.926804 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.168

Product Information

• Purity: 95%