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

C26H22ClN3O3 — CID 126233201

IUPAC(Z)-3-[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C\c2cccc(OCC(=O)Nc3ccc(Cl)cc3)c2)c(C)c1
InChIInChI=1S/C26H22ClN3O3/c1-17-6-11-24(18(2)12-17)30-26(32)20(15-28)13-19-4-3-5-23(14-19)33-16-25(31)29-22-9-7-21(27)8-10-22/h3-14H,16H2,1-2H3,(H,29,31)(H,30,32)/b20-13-
InChIKeyXAHMUIFVWLBTBF-MOSHPQCFSA-N
MW459.93 g/mol
LogP5.52
Rot. Bonds7

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

(Z)-3-[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide (PubChem CID 126233201) has the molecular formula C26H22ClN3O3 and a molecular weight of 459.93 g/mol. Its IUPAC name is (Z)-3-[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
PubChem CID126233201
Molecular FormulaC26H22ClN3O3
Molecular Weight459.93 g/mol
Exact Mass459.13
IUPAC Name(Z)-3-[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C\c2cccc(OCC(=O)Nc3ccc(Cl)cc3)c2)c(C)c1
InChIInChI=1S/C26H22ClN3O3/c1-17-6-11-24(18(2)12-17)30-26(32)20(15-28)13-19-4-3-5-23(14-19)33-16-25(31)29-22-9-7-21(27)8-10-22/h3-14H,16H2,1-2H3,(H,29,31)(H,30,32)/b20-13-
InChIKeyXAHMUIFVWLBTBF-MOSHPQCFSA-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'}

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Related Compounds

(E)-3-[3-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126261027
(Z)-3-[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 126232859
(Z)-N-(4-chlorophenyl)-2-cyano-3-[3-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126232921
(Z)-2-cyano-3-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126012692
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126013024
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(3-ethoxyphenyl)prop-2-enamide
CID 51428563
2-cyano-3-[3-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-(2-methylphenyl)prop-2-enamide
CID 3284488
2-cyano-3-[3-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-N-(4-methylphenyl)prop-2-enamide
CID 5041336
methyl 4-[[(Z)-2-cyano-3-[3-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate
CID 126226567
(E)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126263424
(Z)-N-(4-chlorophenyl)-2-cyano-3-[2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126259892
N-(5-chloro-2-methylphenyl)-2-cyano-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 3773092

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide (CID 126233201) is (Z)-3-[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide is Cc1ccc(NC(=O)/C(C#N)=C\c2cccc(OCC(=O)Nc3ccc(Cl)cc3)c2)c(C)c1.
What is the InChIKey of (Z)-3-[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide?
The InChIKey is XAHMUIFVWLBTBF-MOSHPQCFSA-N. The full InChI is InChI=1S/C26H22ClN3O3/c1-17-6-11-24(18(2)12-17)30-26(32)20(15-28)13-19-4-3-5-23(14-19)33-16-25(31)29-22-9-7-21(27)8-10-22/h3-14H,16H2,1-2H3,(H,29,31)(H,30,32)/b20-13-.
What are the key properties of (Z)-3-[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide?
(Z)-3-[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)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)-3-[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 126233201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).