(2E)-3-{2,5-dimethyl-1-[3-(propan-2-yl)phenyl]-1H-pyrrol-3-yl}prop-2-enoic acid

• ChemBase ID: 279996
• Molecular Formular: C18H21NO2
• Molecular Mass: 283.36484
• Monoisotopic Mass: 283.15722892
• SMILES: n1(c(cc(c1C)/C=C/C(=O)O)C)c1cc(C(C)C)ccc1
• Canonical SMILES: OC(=O)/C=C/c1cc(n(c1C)c1cccc(c1)C(C)C)C
• InChI: InChI=1S/C18H21NO2/c1-12(2)15-6-5-7-17(11-15)19-13(3)10-16(14(19)4)8-9-18(20)21/h5-12H,1-4H3,(H,20,21)/b9-8+
• InChIKey: DQIFELDJUITYFR-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08445175
• PubChem SID: 164335906
• PubChem CID: 16228590

CALCULATED PROPERTIES

• Acid pKa: 4.65485
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2367978
• LogD (pH = 7.4): 1.4410018
• Log P: 4.1393
• Molar Refractivity: 97.3025 cm^3
• Polarizability: 33.16717 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.815

Product Information

• Purity: 95%