2-[2-bromo-4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide

C25H20BrN3O5 — CID 126375857

IUPAC2-[2-bromo-4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
SMILESCOc1cc(/C=C(/C#N)c2cccc([N+](=O)[O-])c2)cc(Br)c1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C25H20BrN3O5/c1-16-6-8-20(9-7-16)28-24(30)15-34-25-22(26)11-17(12-23(25)33-2)10-19(14-27)18-4-3-5-21(13-18)29(31)32/h3-13H,15H2,1-2H3,(H,28,30)/b19-10-
InChIKeyCYHQLTWBBOQVRA-GRSHGNNSSA-N
MW522.36 g/mol
LogP5.76
Rot. Bonds8

About 2-[2-bromo-4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide

2-[2-bromo-4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 126375857) has the molecular formula C25H20BrN3O5 and a molecular weight of 522.36 g/mol. Its IUPAC name is 2-[2-bromo-4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-bromo-4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
PubChem CID126375857
Molecular FormulaC25H20BrN3O5
Molecular Weight522.36 g/mol
Exact Mass521.06
IUPAC Name2-[2-bromo-4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
SMILESCOc1cc(/C=C(/C#N)c2cccc([N+](=O)[O-])c2)cc(Br)c1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C25H20BrN3O5/c1-16-6-8-20(9-7-16)28-24(30)15-34-25-22(26)11-17(12-23(25)33-2)10-19(14-27)18-4-3-5-21(13-18)29(31)32/h3-13H,15H2,1-2H3,(H,28,30)/b19-10-
InChIKeyCYHQLTWBBOQVRA-GRSHGNNSSA-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-chloro-4-[2-cyano-2-(3-nitrophenyl)ethenyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 3894012
2-[2-bromo-4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 126375900
2-[2-bromo-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 126267003
(E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 126376460
3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 2964033
2-[2-bromo-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126396634
2-[2-bromo-4-[2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 5136904
3-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 4202724
(E)-3-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 124553148
3-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 3989713
3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 3939291
(E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 124549187

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[2-bromo-4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide (CID 126375857) is 2-[2-bromo-4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-bromo-4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[2-bromo-4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide is COc1cc(/C=C(/C#N)c2cccc([N+](=O)[O-])c2)cc(Br)c1OCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of 2-[2-bromo-4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide?
The InChIKey is CYHQLTWBBOQVRA-GRSHGNNSSA-N. The full InChI is InChI=1S/C25H20BrN3O5/c1-16-6-8-20(9-7-16)28-24(30)15-34-25-22(26)11-17(12-23(25)33-2)10-19(14-27)18-4-3-5-21(13-18)29(31)32/h3-13H,15H2,1-2H3,(H,28,30)/b19-10-.
What are the key properties of 2-[2-bromo-4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide?
2-[2-bromo-4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]-6-methoxyphenoxy]-N-(4-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-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126375857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).