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

• ChemBase ID: 245415
• Molecular Formular: C16H17NO2
• Molecular Mass: 255.31168
• Monoisotopic Mass: 255.12592879
• SMILES: n1(c(cc(c1C)/C=C/C(=O)O)C)c1ccc(cc1)C
• Canonical SMILES: OC(=O)/C=C/c1cc(n(c1C)c1ccc(cc1)C)C
• InChI: InChI=1S/C16H17NO2/c1-11-4-7-15(8-5-11)17-12(2)10-14(13(17)3)6-9-16(18)19/h4-10H,1-3H3,(H,18,19)/b9-6+
• InChIKey: HVOSWNCTGOTMRC-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02110803
• PubChem SID: 164301325
• PubChem CID: 675076

CALCULATED PROPERTIES

• Acid pKa: 4.806531
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.639375
• LogD (pH = 7.4): 0.8520505
• Log P: 3.4125
• Molar Refractivity: 88.1529 cm^3
• Polarizability: 29.47621 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.687

Product Information

• Purity: 95%