(2Z)-3-[3-(4-cyanophenoxymethyl)-4-methoxyphenyl]prop-2-enoic acid

• ChemBase ID: 37455
• Molecular Formular: C18H15NO4
• Molecular Mass: 309.316
• Monoisotopic Mass: 309.10010797
• SMILES: c1cc(c(cc1/C=C\C(=O)O)COc1ccc(cc1)C#N)OC
• Canonical SMILES: N#Cc1ccc(cc1)OCc1cc(/C=C\C(=O)O)ccc1OC
• InChI: InChI=1S/C18H15NO4/c1-22-17-8-4-13(5-9-18(20)21)10-15(17)12-23-16-6-2-14(11-19)3-7-16/h2-10H,12H2,1H3,(H,20,21)/b9-5-
• InChIKey: NUIQTDIYZOHOCV-UITAMQMPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-[3-(4-cyanophenoxymethyl)-4-methoxyphenyl]prop-2-enoic acid
• IUPAC Traditional name: (2Z)-3-[3-(4-cyanophenoxymethyl)-4-methoxyphenyl]prop-2-enoic acid
• Synonyms: (2Z)-3-{3-[(4-Cyanophenoxy)methyl]-4-methoxyphenyl}acrylic acid

Database IDs

• MDL Number: MFCD12028150
• PubChem SID: 161000762
• PubChem CID: 25220520

CALCULATED PROPERTIES

• Acid pKa: 3.1897366
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.114385
• LogD (pH = 7.4): -0.045917742
• Log P: 3.401313
• Molar Refractivity: 86.3205 cm^3
• Polarizability: 32.64915 Å^3
• Polar Surface Area: 79.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false