(E)-2-cyano-3-[3,5-dibromo-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide

C26H21Br2N3O3 — CID 126267747

IUPAC(E)-2-cyano-3-[3,5-dibromo-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide
SMILESCc1ccc(NC(=O)COc2c(Br)cc(Br)cc2/C=C(\C#N)C(=O)Nc2ccccc2)c(C)c1
InChIInChI=1S/C26H21Br2N3O3/c1-16-8-9-23(17(2)10-16)31-24(32)15-34-25-18(12-20(27)13-22(25)28)11-19(14-29)26(33)30-21-6-4-3-5-7-21/h3-13H,15H2,1-2H3,(H,30,33)(H,31,32)/b19-11+
InChIKeyDTVCHUIFIKVASS-YBFXNURJSA-N
MW583.28 g/mol
LogP6.39
Rot. Bonds7

About (E)-2-cyano-3-[3,5-dibromo-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide

(E)-2-cyano-3-[3,5-dibromo-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide (PubChem CID 126267747) has the molecular formula C26H21Br2N3O3 and a molecular weight of 583.28 g/mol. Its IUPAC name is (E)-2-cyano-3-[3,5-dibromo-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[3,5-dibromo-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide
PubChem CID126267747
Molecular FormulaC26H21Br2N3O3
Molecular Weight583.28 g/mol
Exact Mass580.99
IUPAC Name(E)-2-cyano-3-[3,5-dibromo-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide
SMILESCc1ccc(NC(=O)COc2c(Br)cc(Br)cc2/C=C(\C#N)C(=O)Nc2ccccc2)c(C)c1
InChIInChI=1S/C26H21Br2N3O3/c1-16-8-9-23(17(2)10-16)31-24(32)15-34-25-18(12-20(27)13-22(25)28)11-19(14-29)26(33)30-21-6-4-3-5-7-21/h3-13H,15H2,1-2H3,(H,30,33)(H,31,32)/b19-11+
InChIKeyDTVCHUIFIKVASS-YBFXNURJSA-N
XLogP6.39
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.28
LogP ≤ 56.39
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)-2-cyano-3-[3,5-dibromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(2-methylphenyl)prop-2-enamide
CID 126261701
(E)-2-cyano-3-[3,5-dibromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 126254033
(Z)-N-(3-chlorophenyl)-2-cyano-3-[3,5-dibromo-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126262361
(E)-N-benzyl-2-cyano-3-[3,5-dibromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126255077
(Z)-2-cyano-3-[3,5-dibromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-N-(4-methylphenyl)prop-2-enamide
CID 126271752
(E)-N-(2-chlorophenyl)-2-cyano-3-[3,5-dibromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126258358
(E)-3-[3-bromo-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 126273197
(Z)-3-[2-(2-anilino-2-oxoethoxy)-3,5-dibromophenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 126271226
methyl 4-[[(Z)-2-cyano-3-[3,5-dibromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate
CID 126265201
(E)-3-[5-bromo-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126259125
(E)-3-[5-bromo-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126261845
(E)-2-cyano-3-(3,5-dibromo-2-prop-2-enoxyphenyl)-N-phenylprop-2-enamide
CID 126054232

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[3,5-dibromo-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[3,5-dibromo-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide (CID 126267747) is (E)-2-cyano-3-[3,5-dibromo-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[3,5-dibromo-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[3,5-dibromo-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide is Cc1ccc(NC(=O)COc2c(Br)cc(Br)cc2/C=C(\C#N)C(=O)Nc2ccccc2)c(C)c1.
What is the InChIKey of (E)-2-cyano-3-[3,5-dibromo-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide?
The InChIKey is DTVCHUIFIKVASS-YBFXNURJSA-N. The full InChI is InChI=1S/C26H21Br2N3O3/c1-16-8-9-23(17(2)10-16)31-24(32)15-34-25-18(12-20(27)13-22(25)28)11-19(14-29)26(33)30-21-6-4-3-5-7-21/h3-13H,15H2,1-2H3,(H,30,33)(H,31,32)/b19-11+.
What are the key properties of (E)-2-cyano-3-[3,5-dibromo-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide?
(E)-2-cyano-3-[3,5-dibromo-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide has a molecular weight of 583.28 g/mol, XLogP of 6.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[3,5-dibromo-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide is sourced from PubChem (CID 126267747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).