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

C28H26ClN3O3 — CID 126260876

IUPAC(Z)-3-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)COc2ccc(/C=C(/C#N)C(=O)Nc3cccc(C)c3C)cc2Cl)c(C)c1
InChIInChI=1S/C28H26ClN3O3/c1-17-8-10-24(19(3)12-17)31-27(33)16-35-26-11-9-21(14-23(26)29)13-22(15-30)28(34)32-25-7-5-6-18(2)20(25)4/h5-14H,16H2,1-4H3,(H,31,33)(H,32,34)/b22-13-
InChIKeyFLHDACSVGKUKEH-XKZIYDEJSA-N
MW487.99 g/mol
LogP6.14
Rot. Bonds7

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

(Z)-3-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide (PubChem CID 126260876) has the molecular formula C28H26ClN3O3 and a molecular weight of 487.99 g/mol. Its IUPAC name is (Z)-3-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
PubChem CID126260876
Molecular FormulaC28H26ClN3O3
Molecular Weight487.99 g/mol
Exact Mass487.17
IUPAC Name(Z)-3-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)COc2ccc(/C=C(/C#N)C(=O)Nc3cccc(C)c3C)cc2Cl)c(C)c1
InChIInChI=1S/C28H26ClN3O3/c1-17-8-10-24(19(3)12-17)31-27(33)16-35-26-11-9-21(14-23(26)29)13-22(15-30)28(34)32-25-7-5-6-18(2)20(25)4/h5-14H,16H2,1-4H3,(H,31,33)(H,32,34)/b22-13-
InChIKeyFLHDACSVGKUKEH-XKZIYDEJSA-N
XLogP6.14
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.99
LogP ≤ 56.14
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-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126374850
(E)-3-[3-chloro-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 126268244
(E)-3-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126231268
(Z)-3-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126263854
(E)-3-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126266266
(E)-3-[3-chloro-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126272417
(Z)-2-cyano-3-[3,5-dibromo-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126262403
(Z)-2-cyano-3-[3,5-dichloro-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126268853
(Z)-3-[3-chloro-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 126253285
(E)-3-[3-bromo-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 126273197
(E)-3-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126260303
(Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126261809

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide (CID 126260876) is (Z)-3-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide is Cc1ccc(NC(=O)COc2ccc(/C=C(/C#N)C(=O)Nc3cccc(C)c3C)cc2Cl)c(C)c1.
What is the InChIKey of (Z)-3-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide?
The InChIKey is FLHDACSVGKUKEH-XKZIYDEJSA-N. The full InChI is InChI=1S/C28H26ClN3O3/c1-17-8-10-24(19(3)12-17)31-27(33)16-35-26-11-9-21(14-23(26)29)13-22(15-30)28(34)32-25-7-5-6-18(2)20(25)4/h5-14H,16H2,1-4H3,(H,31,33)(H,32,34)/b22-13-.
What are the key properties of (Z)-3-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide?
(Z)-3-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide has a molecular weight of 487.99 g/mol, XLogP of 6.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 126260876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).