2-[2,6-dibromo-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]-N-(2-methylphenyl)acetamide

C24H17Br2N3O4 — CID 126268149

IUPAC2-[2,6-dibromo-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)COc1c(Br)cc(/C=C(\C#N)c2ccc([N+](=O)[O-])cc2)cc1Br
InChIInChI=1S/C24H17Br2N3O4/c1-15-4-2-3-5-22(15)28-23(30)14-33-24-20(25)11-16(12-21(24)26)10-18(13-27)17-6-8-19(9-7-17)29(31)32/h2-12H,14H2,1H3,(H,28,30)/b18-10+
InChIKeyGLHCGBDJSRNKKT-VCHYOVAHSA-N
MW571.23 g/mol
LogP6.51
Rot. Bonds7

About 2-[2,6-dibromo-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]-N-(2-methylphenyl)acetamide

2-[2,6-dibromo-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]-N-(2-methylphenyl)acetamide (PubChem CID 126268149) has the molecular formula C24H17Br2N3O4 and a molecular weight of 571.23 g/mol. Its IUPAC name is 2-[2,6-dibromo-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2,6-dibromo-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]-N-(2-methylphenyl)acetamide
PubChem CID126268149
Molecular FormulaC24H17Br2N3O4
Molecular Weight571.23 g/mol
Exact Mass568.96
IUPAC Name2-[2,6-dibromo-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)COc1c(Br)cc(/C=C(\C#N)c2ccc([N+](=O)[O-])cc2)cc1Br
InChIInChI=1S/C24H17Br2N3O4/c1-15-4-2-3-5-22(15)28-23(30)14-33-24-20(25)11-16(12-21(24)26)10-18(13-27)17-6-8-19(9-7-17)29(31)32/h2-12H,14H2,1H3,(H,28,30)/b18-10+
InChIKeyGLHCGBDJSRNKKT-VCHYOVAHSA-N
XLogP6.51
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.23
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-[2-bromo-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 126267003
N-(2-chlorophenyl)-2-[4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-2-iodo-6-methoxyphenoxy]acetamide
CID 126260068
(Z)-3-(3,5-dibromo-4-phenylmethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126061462
2-[2-chloro-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-6-ethoxyphenoxy]-N-(2-methoxyphenyl)acetamide
CID 126389645
2-[2-bromo-6-chloro-4-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetic acid
CID 126207514
(Z)-3-[3-bromo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 126260281
(Z)-3-[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126051431
2-[4-[2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]-N-(2-methoxyphenyl)acetamide
CID 3431371
N-[(E)-[3-bromo-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide
CID 126270335
(Z)-2-cyano-3-[3,5-dibromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(3-nitrophenyl)prop-2-enamide
CID 126261637
2-[2-bromo-4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126375857
N-(2-methylphenyl)-2-(4-nitrophenoxy)acetamide
CID 2787243

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dibromo-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[2,6-dibromo-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]-N-(2-methylphenyl)acetamide (CID 126268149) is 2-[2,6-dibromo-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[2,6-dibromo-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[2,6-dibromo-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)COc1c(Br)cc(/C=C(\C#N)c2ccc([N+](=O)[O-])cc2)cc1Br.
What is the InChIKey of 2-[2,6-dibromo-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]-N-(2-methylphenyl)acetamide?
The InChIKey is GLHCGBDJSRNKKT-VCHYOVAHSA-N. The full InChI is InChI=1S/C24H17Br2N3O4/c1-15-4-2-3-5-22(15)28-23(30)14-33-24-20(25)11-16(12-21(24)26)10-18(13-27)17-6-8-19(9-7-17)29(31)32/h2-12H,14H2,1H3,(H,28,30)/b18-10+.
What are the key properties of 2-[2,6-dibromo-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]-N-(2-methylphenyl)acetamide?
2-[2,6-dibromo-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]-N-(2-methylphenyl)acetamide has a molecular weight of 571.23 g/mol, XLogP of 6.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dibromo-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 126268149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).