(Z)-N-(4-chlorophenyl)-2-cyano-3-[2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide

C26H22ClN3O3 — CID 126259892

IUPAC(Z)-N-(4-chlorophenyl)-2-cyano-3-[2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
SMILESCc1ccc(NC(=O)COc2ccccc2/C=C(/C#N)C(=O)Nc2ccc(Cl)cc2)c(C)c1
InChIInChI=1S/C26H22ClN3O3/c1-17-7-12-23(18(2)13-17)30-25(31)16-33-24-6-4-3-5-19(24)14-20(15-28)26(32)29-22-10-8-21(27)9-11-22/h3-14H,16H2,1-2H3,(H,29,32)(H,30,31)/b20-14-
InChIKeyBWXCJJYCDCOKEK-ZHZULCJRSA-N
MW459.93 g/mol
LogP5.52
Rot. Bonds7

About (Z)-N-(4-chlorophenyl)-2-cyano-3-[2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide

(Z)-N-(4-chlorophenyl)-2-cyano-3-[2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide (PubChem CID 126259892) has the molecular formula C26H22ClN3O3 and a molecular weight of 459.93 g/mol. Its IUPAC name is (Z)-N-(4-chlorophenyl)-2-cyano-3-[2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-chlorophenyl)-2-cyano-3-[2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
PubChem CID126259892
Molecular FormulaC26H22ClN3O3
Molecular Weight459.93 g/mol
Exact Mass459.13
IUPAC Name(Z)-N-(4-chlorophenyl)-2-cyano-3-[2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
SMILESCc1ccc(NC(=O)COc2ccccc2/C=C(/C#N)C(=O)Nc2ccc(Cl)cc2)c(C)c1
InChIInChI=1S/C26H22ClN3O3/c1-17-7-12-23(18(2)13-17)30-25(31)16-33-24-6-4-3-5-19(24)14-20(15-28)26(32)29-22-10-8-21(27)9-11-22/h3-14H,16H2,1-2H3,(H,29,32)(H,30,31)/b20-14-
InChIKeyBWXCJJYCDCOKEK-ZHZULCJRSA-N
XLogP5.52
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.93
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-N-(4-chlorophenyl)-2-cyano-3-[2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide with MolForge

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Related Compounds

(E)-3-[5-chloro-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 126268213
(Z)-3-[5-chloro-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 126262900
(Z)-2-cyano-3-[2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 126275191
(E)-3-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126050327
(Z)-3-[5-chloro-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 126380789
(E)-N-(3-chlorophenyl)-2-cyano-3-[2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126054754
(Z)-3-[5-chloro-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 126272637
(Z)-3-[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126233201
(E)-2-cyano-N-(4-methoxyphenyl)-3-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126231021
(E)-2-cyano-N-(4-hydroxyphenyl)-3-[2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126048686
(E)-2-cyano-N-(2,3-dimethylphenyl)-3-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126229021
(E)-3-[5-bromo-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126259125

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-chlorophenyl)-2-cyano-3-[2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide?
The IUPAC name of (Z)-N-(4-chlorophenyl)-2-cyano-3-[2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide (CID 126259892) is (Z)-N-(4-chlorophenyl)-2-cyano-3-[2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide.
What is the SMILES notation for (Z)-N-(4-chlorophenyl)-2-cyano-3-[2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide?
The canonical SMILES for (Z)-N-(4-chlorophenyl)-2-cyano-3-[2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide is Cc1ccc(NC(=O)COc2ccccc2/C=C(/C#N)C(=O)Nc2ccc(Cl)cc2)c(C)c1.
What is the InChIKey of (Z)-N-(4-chlorophenyl)-2-cyano-3-[2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide?
The InChIKey is BWXCJJYCDCOKEK-ZHZULCJRSA-N. The full InChI is InChI=1S/C26H22ClN3O3/c1-17-7-12-23(18(2)13-17)30-25(31)16-33-24-6-4-3-5-19(24)14-20(15-28)26(32)29-22-10-8-21(27)9-11-22/h3-14H,16H2,1-2H3,(H,29,32)(H,30,31)/b20-14-.
What are the key properties of (Z)-N-(4-chlorophenyl)-2-cyano-3-[2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide?
(Z)-N-(4-chlorophenyl)-2-cyano-3-[2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide has a molecular weight of 459.93 g/mol, XLogP of 5.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-chlorophenyl)-2-cyano-3-[2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 126259892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).