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

C27H23Br2N3O3 — CID 126261701

IUPAC(Z)-2-cyano-3-[3,5-dibromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(2-methylphenyl)prop-2-enamide
SMILESCc1ccc(C)c(NC(=O)COc2c(Br)cc(Br)cc2/C=C(/C#N)C(=O)Nc2ccccc2C)c1
InChIInChI=1S/C27H23Br2N3O3/c1-16-8-9-18(3)24(10-16)31-25(33)15-35-26-19(12-21(28)13-22(26)29)11-20(14-30)27(34)32-23-7-5-4-6-17(23)2/h4-13H,15H2,1-3H3,(H,31,33)(H,32,34)/b20-11-
InChIKeyLSHULGVKLQOAFD-JAIQZWGSSA-N
MW597.31 g/mol
LogP6.70
Rot. Bonds7

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

(Z)-2-cyano-3-[3,5-dibromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(2-methylphenyl)prop-2-enamide (PubChem CID 126261701) has the molecular formula C27H23Br2N3O3 and a molecular weight of 597.31 g/mol. Its IUPAC name is (Z)-2-cyano-3-[3,5-dibromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(2-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[3,5-dibromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(2-methylphenyl)prop-2-enamide
PubChem CID126261701
Molecular FormulaC27H23Br2N3O3
Molecular Weight597.31 g/mol
Exact Mass595.01
IUPAC Name(Z)-2-cyano-3-[3,5-dibromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(2-methylphenyl)prop-2-enamide
SMILESCc1ccc(C)c(NC(=O)COc2c(Br)cc(Br)cc2/C=C(/C#N)C(=O)Nc2ccccc2C)c1
InChIInChI=1S/C27H23Br2N3O3/c1-16-8-9-18(3)24(10-16)31-25(33)15-35-26-19(12-21(28)13-22(26)29)11-20(14-30)27(34)32-23-7-5-4-6-17(23)2/h4-13H,15H2,1-3H3,(H,31,33)(H,32,34)/b20-11-
InChIKeyLSHULGVKLQOAFD-JAIQZWGSSA-N
XLogP6.70
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.31
LogP ≤ 56.70
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)-N-benzyl-2-cyano-3-[3,5-dibromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126255077
(E)-2-cyano-3-[3,5-dibromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 126254033
(E)-2-cyano-3-[3,5-dibromo-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide
CID 126267747
(Z)-N-(3-chlorophenyl)-2-cyano-3-[3,5-dibromo-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126262361
(E)-N-(2-chlorophenyl)-2-cyano-3-[3,5-dibromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126258358
(E)-2-cyano-3-(3,5-dibromo-2-phenylmethoxyphenyl)-N-(2-methylphenyl)prop-2-enamide
CID 126032921
(E)-3-[5-bromo-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126261845
[2,4-dibromo-6-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzenesulfonate
CID 126065542
(E)-2-cyano-3-[3,5-dibromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide
CID 126263660
(E)-2-cyano-3-(3,5-dibromo-2-ethoxyphenyl)-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126056509
(Z)-2-cyano-3-[3,5-dibromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-N-(4-methylphenyl)prop-2-enamide
CID 126271752
(E)-3-[5-bromo-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 126059197

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[3,5-dibromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(2-methylphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[3,5-dibromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(2-methylphenyl)prop-2-enamide (CID 126261701) is (Z)-2-cyano-3-[3,5-dibromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(2-methylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[3,5-dibromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(2-methylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[3,5-dibromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(2-methylphenyl)prop-2-enamide is Cc1ccc(C)c(NC(=O)COc2c(Br)cc(Br)cc2/C=C(/C#N)C(=O)Nc2ccccc2C)c1.
What is the InChIKey of (Z)-2-cyano-3-[3,5-dibromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(2-methylphenyl)prop-2-enamide?
The InChIKey is LSHULGVKLQOAFD-JAIQZWGSSA-N. The full InChI is InChI=1S/C27H23Br2N3O3/c1-16-8-9-18(3)24(10-16)31-25(33)15-35-26-19(12-21(28)13-22(26)29)11-20(14-30)27(34)32-23-7-5-4-6-17(23)2/h4-13H,15H2,1-3H3,(H,31,33)(H,32,34)/b20-11-.
What are the key properties of (Z)-2-cyano-3-[3,5-dibromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(2-methylphenyl)prop-2-enamide?
(Z)-2-cyano-3-[3,5-dibromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(2-methylphenyl)prop-2-enamide has a molecular weight of 597.31 g/mol, XLogP of 6.70, 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-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(2-methylphenyl)prop-2-enamide is sourced from PubChem (CID 126261701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).