(Z)-3-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide

C26H26ClN3O — CID 92989011

IUPAC(Z)-3-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
SMILESCc1cc(/C=C(/C#N)C(=O)Nc2ccccc2Cl)c(C)n1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H26ClN3O/c1-17-14-19(15-20(16-28)25(31)29-24-9-7-6-8-23(24)27)18(2)30(17)22-12-10-21(11-13-22)26(3,4)5/h6-15H,1-5H3,(H,29,31)/b20-15-
InChIKeyZGCYWHMYAHXQBX-HKWRFOASSA-N
MW431.97 g/mol
LogP6.59
Rot. Bonds4

About (Z)-3-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide

(Z)-3-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide (PubChem CID 92989011) has the molecular formula C26H26ClN3O and a molecular weight of 431.97 g/mol. Its IUPAC name is (Z)-3-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
PubChem CID92989011
Molecular FormulaC26H26ClN3O
Molecular Weight431.97 g/mol
Exact Mass431.18
IUPAC Name(Z)-3-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
SMILESCc1cc(/C=C(/C#N)C(=O)Nc2ccccc2Cl)c(C)n1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H26ClN3O/c1-17-14-19(15-20(16-28)25(31)29-24-9-7-6-8-23(24)27)18(2)30(17)22-12-10-21(11-13-22)26(3,4)5/h6-15H,1-5H3,(H,29,31)/b20-15-
InChIKeyZGCYWHMYAHXQBX-HKWRFOASSA-N
XLogP6.59
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.97
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 1355855
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 1356010
(E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(2-methylphenyl)prop-2-enamide
CID 1354782
(E)-3-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 6067937
ethyl 4-[3-[(E)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1355832
2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-phenylprop-2-enamide
CID 3302202
(E)-2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide
CID 6042169
(Z)-2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide
CID 22778769
(Z)-3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(2-iodophenyl)prop-2-enamide
CID 2371133
2-cyano-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylprop-2-enamide
CID 5134159
(Z)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-ethylphenyl)prop-2-enamide
CID 126193426
(Z)-3-[4-bromo-1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 124531953

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide (CID 92989011) is (Z)-3-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide is Cc1cc(/C=C(/C#N)C(=O)Nc2ccccc2Cl)c(C)n1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (Z)-3-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide?
The InChIKey is ZGCYWHMYAHXQBX-HKWRFOASSA-N. The full InChI is InChI=1S/C26H26ClN3O/c1-17-14-19(15-20(16-28)25(31)29-24-9-7-6-8-23(24)27)18(2)30(17)22-12-10-21(11-13-22)26(3,4)5/h6-15H,1-5H3,(H,29,31)/b20-15-.
What are the key properties of (Z)-3-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide?
(Z)-3-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide has a molecular weight of 431.97 g/mol, XLogP of 6.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 92989011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).