(2Z)-2-cyano-3-[2,5-dimethyl-1-(naphthalen-1-yl)-1H-pyrrol-3-yl]prop-2-enoic acid

• ChemBase ID: 233337
• Molecular Formular: C20H16N2O2
• Molecular Mass: 316.35324
• Monoisotopic Mass: 316.12117776
• SMILES: n1(c(cc(c1C)/C=C(\C(=O)O)/C#N)C)c1c2c(ccc1)cccc2
• Canonical SMILES: N#C/C(=C/c1cc(n(c1C)c1cccc2c1cccc2)C)/C(=O)O
• InChI: InChI=1S/C20H16N2O2/c1-13-10-16(11-17(12-21)20(23)24)14(2)22(13)19-9-5-7-15-6-3-4-8-18(15)19/h3-11H,1-2H3,(H,23,24)/b17-11-
• InChIKey: WOQDKUQIEVTMTC-BOPFTXTBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-cyano-3-[2,5-dimethyl-1-(naphthalen-1-yl)-1H-pyrrol-3-yl]prop-2-enoic acid
• IUPAC Traditional name: (2Z)-2-cyano-3-[2,5-dimethyl-1-(naphthalen-1-yl)pyrrol-3-yl]prop-2-enoic acid
• Synonyms: (2Z)-2-cyano-3-[2,5-dimethyl-1-(1-naphthyl)-1H-pyrrol-3-yl]acrylic acid

Database IDs

• MDL Number: MFCD05262775
• PubChem SID: 164289247
• PubChem CID: 2106682

CALCULATED PROPERTIES

• Acid pKa: 2.59002
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9514584
• LogD (pH = 7.4): 0.14411901
• Log P: 3.794
• Molar Refractivity: 104.6155 cm^3
• Polarizability: 36.928352 Å^3
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.685

Product Information

• Purity: 95%