(2E)-3-[4-(5-propylpyridin-2-yl)phenyl]prop-2-enoic acid

• ChemBase ID: 311160
• Molecular Formular: C17H17NO2
• Molecular Mass: 267.32238
• Monoisotopic Mass: 267.12592879
• SMILES: n1c(c2ccc(/C=C/C(=O)O)cc2)ccc(c1)CCC
• Canonical SMILES: CCCc1ccc(nc1)c1ccc(cc1)/C=C/C(=O)O
• InChI: InChI=1S/C17H17NO2/c1-2-3-14-6-10-16(18-12-14)15-8-4-13(5-9-15)7-11-17(19)20/h4-12H,2-3H2,1H3,(H,19,20)/b11-7+
• InChIKey: JJIZGFRMYDAVKA-YRNVUSSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[4-(5-propylpyridin-2-yl)phenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[4-(5-propylpyridin-2-yl)phenyl]prop-2-enoic acid
• Synonyms: (2E)-3-[4-(5-propylpyridin-2-yl)phenyl]acrylic acid

Database IDs

• CAS Number: 302602-33-1
• MDL Number: MFCD00691463

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9931312
• LogD (pH = 7.4): 1.3418581
• Log P: 3.40404
• Molar Refractivity: 79.9104 cm^3
• Polarizability: 31.73014 Å^3
• Polar Surface Area: 50.19 Å^2