(2E)-3-[1-(4-ethoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]prop-2-enoic acid

• ChemBase ID: 268905
• Molecular Formular: C17H19NO3
• Molecular Mass: 285.33766
• Monoisotopic Mass: 285.13649347
• SMILES: n1(c(cc(c1C)/C=C/C(=O)O)C)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)n1c(C)cc(c1C)/C=C/C(=O)O
• InChI: InChI=1S/C17H19NO3/c1-4-21-16-8-6-15(7-9-16)18-12(2)11-14(13(18)3)5-10-17(19)20/h5-11H,4H2,1-3H3,(H,19,20)/b10-5+
• InChIKey: UBOUEOBCYLTGJM-BJMVGYQFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[1-(4-ethoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
• Synonyms: 3-[1-(4-ethoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]prop-2-enoic acid

Database IDs

• MDL Number: MFCD08442237
• PubChem SID: 164324815
• PubChem CID: 16769082

CALCULATED PROPERTIES

• Acid pKa: 4.5785995
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0652986
• LogD (pH = 7.4): 0.26925018
• Log P: 3.0351
• Molar Refractivity: 94.3235 cm^3
• Polarizability: 32.05717 Å^3
• Polar Surface Area: 51.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.024

Product Information

• Purity: 95%