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

• ChemBase ID: 279779
• Molecular Formular: C16H17NO3
• Molecular Mass: 271.31108
• Monoisotopic Mass: 271.12084341
• SMILES: n1(c(cc(c1C)/C=C/C(=O)O)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(C)cc(c1C)/C=C/C(=O)O
• InChI: InChI=1S/C16H17NO3/c1-11-9-13(7-8-16(18)19)12(2)17(11)14-5-4-6-15(10-14)20-3/h4-10H,1-3H3,(H,18,19)/b8-7+
• InChIKey: XVFZDOMLIYWDMS-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444893
• PubChem SID: 164335689
• PubChem CID: 16228324

CALCULATED PROPERTIES

• Acid pKa: 4.406082
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5661585
• LogD (pH = 7.4): -0.22057305
• Log P: 2.6926
• Molar Refractivity: 89.5749 cm^3
• Polarizability: 30.217861 Å^3
• Polar Surface Area: 51.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.495

Product Information

• Purity: 95%