(Z)-2-cyano-3-[3,5-dibromo-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-(2,3-dimethylphenyl)prop-2-enamide

C28H25Br2N3O3 — CID 126262403

IUPAC(Z)-2-cyano-3-[3,5-dibromo-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-(2,3-dimethylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)COc2c(Br)cc(/C=C(/C#N)C(=O)Nc3cccc(C)c3C)cc2Br)c(C)c1
InChIInChI=1S/C28H25Br2N3O3/c1-16-8-9-24(18(3)10-16)32-26(34)15-36-27-22(29)12-20(13-23(27)30)11-21(14-31)28(35)33-25-7-5-6-17(2)19(25)4/h5-13H,15H2,1-4H3,(H,32,34)(H,33,35)/b21-11-
InChIKeyKSIXROPOQGXUGN-NHDPSOOVSA-N
MW611.33 g/mol
LogP7.01
Rot. Bonds7

About (Z)-2-cyano-3-[3,5-dibromo-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-(2,3-dimethylphenyl)prop-2-enamide

(Z)-2-cyano-3-[3,5-dibromo-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-(2,3-dimethylphenyl)prop-2-enamide (PubChem CID 126262403) has the molecular formula C28H25Br2N3O3 and a molecular weight of 611.33 g/mol. Its IUPAC name is (Z)-2-cyano-3-[3,5-dibromo-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-(2,3-dimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[3,5-dibromo-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-(2,3-dimethylphenyl)prop-2-enamide
PubChem CID126262403
Molecular FormulaC28H25Br2N3O3
Molecular Weight611.33 g/mol
Exact Mass609.03
IUPAC Name(Z)-2-cyano-3-[3,5-dibromo-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-(2,3-dimethylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)COc2c(Br)cc(/C=C(/C#N)C(=O)Nc3cccc(C)c3C)cc2Br)c(C)c1
InChIInChI=1S/C28H25Br2N3O3/c1-16-8-9-24(18(3)10-16)32-26(34)15-36-27-22(29)12-20(13-23(27)30)11-21(14-31)28(35)33-25-7-5-6-17(2)19(25)4/h5-13H,15H2,1-4H3,(H,32,34)(H,33,35)/b21-11-
InChIKeyKSIXROPOQGXUGN-NHDPSOOVSA-N
XLogP7.01
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.33
LogP ≤ 57.01
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

(Z)-3-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126263854
(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-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126260876
(E)-3-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 126266518
(Z)-2-cyano-3-[3,5-dichloro-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126268853
(E)-2-cyano-3-[3,5-dibromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide
CID 126263660
(Z)-3-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 126254886
(Z)-3-[3-bromo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126387227
(Z)-3-[3-bromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126256108
(E)-3-[3-bromo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126384956
(E)-3-[3-bromo-5-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 126272565
(E)-3-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126260303

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[3,5-dibromo-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-(2,3-dimethylphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[3,5-dibromo-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-(2,3-dimethylphenyl)prop-2-enamide (CID 126262403) is (Z)-2-cyano-3-[3,5-dibromo-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-(2,3-dimethylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[3,5-dibromo-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-(2,3-dimethylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[3,5-dibromo-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-(2,3-dimethylphenyl)prop-2-enamide is Cc1ccc(NC(=O)COc2c(Br)cc(/C=C(/C#N)C(=O)Nc3cccc(C)c3C)cc2Br)c(C)c1.
What is the InChIKey of (Z)-2-cyano-3-[3,5-dibromo-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-(2,3-dimethylphenyl)prop-2-enamide?
The InChIKey is KSIXROPOQGXUGN-NHDPSOOVSA-N. The full InChI is InChI=1S/C28H25Br2N3O3/c1-16-8-9-24(18(3)10-16)32-26(34)15-36-27-22(29)12-20(13-23(27)30)11-21(14-31)28(35)33-25-7-5-6-17(2)19(25)4/h5-13H,15H2,1-4H3,(H,32,34)(H,33,35)/b21-11-.
What are the key properties of (Z)-2-cyano-3-[3,5-dibromo-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-(2,3-dimethylphenyl)prop-2-enamide?
(Z)-2-cyano-3-[3,5-dibromo-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-(2,3-dimethylphenyl)prop-2-enamide has a molecular weight of 611.33 g/mol, XLogP of 7.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[3,5-dibromo-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-(2,3-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 126262403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).