2-[5-bromo-4-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]-2-ethoxyphenoxy]-N-phenylacetamide

C25H20BrN3O5 — CID 126214113

IUPAC2-[5-bromo-4-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]-2-ethoxyphenoxy]-N-phenylacetamide
SMILESCCOc1cc(/C=C(/C#N)c2ccc([N+](=O)[O-])cc2)c(Br)cc1OCC(=O)Nc1ccccc1
InChIInChI=1S/C25H20BrN3O5/c1-2-33-23-13-18(12-19(15-27)17-8-10-21(11-9-17)29(31)32)22(26)14-24(23)34-16-25(30)28-20-6-4-3-5-7-20/h3-14H,2,16H2,1H3,(H,28,30)/b19-12-
InChIKeyCHUWXFIAMKHKOQ-UNOMPAQXSA-N
MW522.36 g/mol
LogP5.84
Rot. Bonds9

About 2-[5-bromo-4-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]-2-ethoxyphenoxy]-N-phenylacetamide

2-[5-bromo-4-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]-2-ethoxyphenoxy]-N-phenylacetamide (PubChem CID 126214113) has the molecular formula C25H20BrN3O5 and a molecular weight of 522.36 g/mol. Its IUPAC name is 2-[5-bromo-4-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]-2-ethoxyphenoxy]-N-phenylacetamide.

Molecular Properties

Compound Name2-[5-bromo-4-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]-2-ethoxyphenoxy]-N-phenylacetamide
PubChem CID126214113
Molecular FormulaC25H20BrN3O5
Molecular Weight522.36 g/mol
Exact Mass521.06
IUPAC Name2-[5-bromo-4-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]-2-ethoxyphenoxy]-N-phenylacetamide
SMILESCCOc1cc(/C=C(/C#N)c2ccc([N+](=O)[O-])cc2)c(Br)cc1OCC(=O)Nc1ccccc1
InChIInChI=1S/C25H20BrN3O5/c1-2-33-23-13-18(12-19(15-27)17-8-10-21(11-9-17)29(31)32)22(26)14-24(23)34-16-25(30)28-20-6-4-3-5-7-20/h3-14H,2,16H2,1H3,(H,28,30)/b19-12-
InChIKeyCHUWXFIAMKHKOQ-UNOMPAQXSA-N
XLogP5.84
TPSA114.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.36
LogP ≤ 55.84
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

methyl 2-[5-bromo-4-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]-2-ethoxyphenoxy]acetate
CID 126218410
(Z)-3-(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 2201224
(E)-3-[2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126208822
N-(4-chlorophenyl)-2-[2-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetamide
CID 126277370
3-(2-bromo-5-ethoxy-4-methoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 5036240
2-[2-bromo-4-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 2201325
2-[5-bromo-2-ethoxy-4-[(E)-hydroxyiminomethyl]phenoxy]-N-phenylacetamide
CID 19617616
2-[2-bromo-4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 126375900
2-[2,6-dibromo-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126268149
3-(3,4-diethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 4177062
(E)-3-(3,4-diethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 966542
(Z)-3-[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 2201379

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-4-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]-2-ethoxyphenoxy]-N-phenylacetamide?
The IUPAC name of 2-[5-bromo-4-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]-2-ethoxyphenoxy]-N-phenylacetamide (CID 126214113) is 2-[5-bromo-4-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]-2-ethoxyphenoxy]-N-phenylacetamide.
What is the SMILES notation for 2-[5-bromo-4-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]-2-ethoxyphenoxy]-N-phenylacetamide?
The canonical SMILES for 2-[5-bromo-4-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]-2-ethoxyphenoxy]-N-phenylacetamide is CCOc1cc(/C=C(/C#N)c2ccc([N+](=O)[O-])cc2)c(Br)cc1OCC(=O)Nc1ccccc1.
What is the InChIKey of 2-[5-bromo-4-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]-2-ethoxyphenoxy]-N-phenylacetamide?
The InChIKey is CHUWXFIAMKHKOQ-UNOMPAQXSA-N. The full InChI is InChI=1S/C25H20BrN3O5/c1-2-33-23-13-18(12-19(15-27)17-8-10-21(11-9-17)29(31)32)22(26)14-24(23)34-16-25(30)28-20-6-4-3-5-7-20/h3-14H,2,16H2,1H3,(H,28,30)/b19-12-.
What are the key properties of 2-[5-bromo-4-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]-2-ethoxyphenoxy]-N-phenylacetamide?
2-[5-bromo-4-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]-2-ethoxyphenoxy]-N-phenylacetamide has a molecular weight of 522.36 g/mol, XLogP of 5.84, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-4-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]-2-ethoxyphenoxy]-N-phenylacetamide is sourced from PubChem (CID 126214113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).