(E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(4-hydroxyphenyl)prop-2-enamide

C23H21N3O2 — CID 6091445

IUPAC(E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(4-hydroxyphenyl)prop-2-enamide
SMILESCc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)Nc3ccc(O)cc3)c2C)cc1
InChIInChI=1S/C23H21N3O2/c1-15-4-8-21(9-5-15)26-16(2)12-18(17(26)3)13-19(14-24)23(28)25-20-6-10-22(27)11-7-20/h4-13,27H,1-3H3,(H,25,28)/b19-13+
InChIKeyWJTVMXLWPDLBMG-CPNJWEJPSA-N
MW371.44 g/mol
LogP4.65
Rot. Bonds4

About (E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(4-hydroxyphenyl)prop-2-enamide

(E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(4-hydroxyphenyl)prop-2-enamide (PubChem CID 6091445) has the molecular formula C23H21N3O2 and a molecular weight of 371.44 g/mol. Its IUPAC name is (E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(4-hydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(4-hydroxyphenyl)prop-2-enamide
PubChem CID6091445
Molecular FormulaC23H21N3O2
Molecular Weight371.44 g/mol
Exact Mass371.16
IUPAC Name(E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(4-hydroxyphenyl)prop-2-enamide
SMILESCc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)Nc3ccc(O)cc3)c2C)cc1
InChIInChI=1S/C23H21N3O2/c1-15-4-8-21(9-5-15)26-16(2)12-18(17(26)3)13-19(14-24)23(28)25-20-6-10-22(27)11-7-20/h4-13,27H,1-3H3,(H,25,28)/b19-13+
InChIKeyWJTVMXLWPDLBMG-CPNJWEJPSA-N
XLogP4.65
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 126384231
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 126380096
(E)-2-cyano-3-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 1274803
2-cyano-3-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide
CID 3340106
(Z)-2-cyano-3-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide
CID 21234271
2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide
CID 2875708
(E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide
CID 1355073
2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-phenylprop-2-enamide
CID 3302202
(Z)-3-[1-(4-bromo-3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 126374763
(E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 1494185
(Z)-2-cyano-3-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126242502
methyl 3-[3-[2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 3999830

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(4-hydroxyphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(4-hydroxyphenyl)prop-2-enamide (CID 6091445) is (E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(4-hydroxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(4-hydroxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(4-hydroxyphenyl)prop-2-enamide is Cc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)Nc3ccc(O)cc3)c2C)cc1.
What is the InChIKey of (E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(4-hydroxyphenyl)prop-2-enamide?
The InChIKey is WJTVMXLWPDLBMG-CPNJWEJPSA-N. The full InChI is InChI=1S/C23H21N3O2/c1-15-4-8-21(9-5-15)26-16(2)12-18(17(26)3)13-19(14-24)23(28)25-20-6-10-22(27)11-7-20/h4-13,27H,1-3H3,(H,25,28)/b19-13+.
What are the key properties of (E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(4-hydroxyphenyl)prop-2-enamide?
(E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(4-hydroxyphenyl)prop-2-enamide has a molecular weight of 371.44 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(4-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 6091445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).