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

C26H21Cl2N3O3 — CID 126231268

IUPAC(E)-3-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
SMILESCc1cccc(NC(=O)/C(C#N)=C/c2ccc(OCC(=O)Nc3ccc(Cl)cc3)c(Cl)c2)c1C
InChIInChI=1S/C26H21Cl2N3O3/c1-16-4-3-5-23(17(16)2)31-26(33)19(14-29)12-18-6-11-24(22(28)13-18)34-15-25(32)30-21-9-7-20(27)8-10-21/h3-13H,15H2,1-2H3,(H,30,32)(H,31,33)/b19-12+
InChIKeyOJNJUWWOTURYNF-XDHOZWIPSA-N
MW494.38 g/mol
LogP6.17
Rot. Bonds7

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

(E)-3-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide (PubChem CID 126231268) has the molecular formula C26H21Cl2N3O3 and a molecular weight of 494.38 g/mol. Its IUPAC name is (E)-3-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
PubChem CID126231268
Molecular FormulaC26H21Cl2N3O3
Molecular Weight494.38 g/mol
Exact Mass493.10
IUPAC Name(E)-3-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
SMILESCc1cccc(NC(=O)/C(C#N)=C/c2ccc(OCC(=O)Nc3ccc(Cl)cc3)c(Cl)c2)c1C
InChIInChI=1S/C26H21Cl2N3O3/c1-16-4-3-5-23(17(16)2)31-26(33)19(14-29)12-18-6-11-24(22(28)13-18)34-15-25(32)30-21-9-7-20(27)8-10-21/h3-13H,15H2,1-2H3,(H,30,32)(H,31,33)/b19-12+
InChIKeyOJNJUWWOTURYNF-XDHOZWIPSA-N
XLogP6.17
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.38
LogP ≤ 56.17
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-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 126268244
(Z)-3-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126260876
(E)-3-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 126232852
(Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126261809
(E)-3-[2-(2-anilino-2-oxoethoxy)-5-chlorophenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126050464
(Z)-3-[3-chloro-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 126253285
(Z)-N-(4-chlorophenyl)-2-cyano-3-[3,5-dibromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126275379
(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-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 44784686
(E)-3-[3-bromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 126049426
(E)-3-[5-chloro-2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 126273717
(Z)-2-cyano-3-[3,5-dichloro-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126268853

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide (CID 126231268) is (E)-3-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide is Cc1cccc(NC(=O)/C(C#N)=C/c2ccc(OCC(=O)Nc3ccc(Cl)cc3)c(Cl)c2)c1C.
What is the InChIKey of (E)-3-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide?
The InChIKey is OJNJUWWOTURYNF-XDHOZWIPSA-N. The full InChI is InChI=1S/C26H21Cl2N3O3/c1-16-4-3-5-23(17(16)2)31-26(33)19(14-29)12-18-6-11-24(22(28)13-18)34-15-25(32)30-21-9-7-20(27)8-10-21/h3-13H,15H2,1-2H3,(H,30,32)(H,31,33)/b19-12+.
What are the key properties of (E)-3-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide?
(E)-3-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide has a molecular weight of 494.38 g/mol, XLogP of 6.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 126231268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).