2-[2-bromo-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide

C25H20BrN3O5 — CID 126267003

IUPAC2-[2-bromo-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide
SMILESCOc1cc(/C=C(\C#N)c2ccc([N+](=O)[O-])cc2)cc(Br)c1OCC(=O)Nc1ccccc1C
InChIInChI=1S/C25H20BrN3O5/c1-16-5-3-4-6-22(16)28-24(30)15-34-25-21(26)12-17(13-23(25)33-2)11-19(14-27)18-7-9-20(10-8-18)29(31)32/h3-13H,15H2,1-2H3,(H,28,30)/b19-11+
InChIKeyXGNGEOJUUNNZOY-YBFXNURJSA-N
MW522.36 g/mol
LogP5.76
Rot. Bonds8

About 2-[2-bromo-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide

2-[2-bromo-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide (PubChem CID 126267003) has the molecular formula C25H20BrN3O5 and a molecular weight of 522.36 g/mol. Its IUPAC name is 2-[2-bromo-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-bromo-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide
PubChem CID126267003
Molecular FormulaC25H20BrN3O5
Molecular Weight522.36 g/mol
Exact Mass521.06
IUPAC Name2-[2-bromo-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide
SMILESCOc1cc(/C=C(\C#N)c2ccc([N+](=O)[O-])cc2)cc(Br)c1OCC(=O)Nc1ccccc1C
InChIInChI=1S/C25H20BrN3O5/c1-16-5-3-4-6-22(16)28-24(30)15-34-25-21(26)12-17(13-23(25)33-2)11-19(14-27)18-7-9-20(10-8-18)29(31)32/h3-13H,15H2,1-2H3,(H,28,30)/b19-11+
InChIKeyXGNGEOJUUNNZOY-YBFXNURJSA-N
XLogP5.76
TPSA114.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.36
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2,6-dibromo-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126268149
(Z)-3-[3-bromo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 126260281
N-(2-chlorophenyl)-2-[4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-2-iodo-6-methoxyphenoxy]acetamide
CID 126260068
2-[2-bromo-4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126375857
2-[2-chloro-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-6-ethoxyphenoxy]-N-(2-methoxyphenyl)acetamide
CID 126389645
(E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-phenylprop-2-enenitrile
CID 18529908
2-[4-[2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]-N-(2-methoxyphenyl)acetamide
CID 3431371
(E)-3-[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126217122
2-(2-bromo-4-formyl-6-methoxyphenoxy)-N-(2-methylphenyl)acetamide
CID 1008844
(Z)-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 126382809
3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-chlorophenyl)prop-2-enenitrile
CID 23734121
(E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-chlorophenyl)prop-2-enenitrile
CID 94849152

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[2-bromo-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide (CID 126267003) is 2-[2-bromo-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-bromo-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[2-bromo-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide is COc1cc(/C=C(\C#N)c2ccc([N+](=O)[O-])cc2)cc(Br)c1OCC(=O)Nc1ccccc1C.
What is the InChIKey of 2-[2-bromo-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide?
The InChIKey is XGNGEOJUUNNZOY-YBFXNURJSA-N. The full InChI is InChI=1S/C25H20BrN3O5/c1-16-5-3-4-6-22(16)28-24(30)15-34-25-21(26)12-17(13-23(25)33-2)11-19(14-27)18-7-9-20(10-8-18)29(31)32/h3-13H,15H2,1-2H3,(H,28,30)/b19-11+.
What are the key properties of 2-[2-bromo-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide?
2-[2-bromo-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide has a molecular weight of 522.36 g/mol, XLogP of 5.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 126267003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).