N-(2-bromo-4,5-dimethylphenyl)-2-[2-bromo-6-ethoxy-4-[(Z)-2-nitroethenyl]phenoxy]acetamide

C20H20Br2N2O5 — CID 126012975

IUPACN-(2-bromo-4,5-dimethylphenyl)-2-[2-bromo-6-ethoxy-4-[(Z)-2-nitroethenyl]phenoxy]acetamide
SMILESCCOc1cc(/C=C\[N+](=O)[O-])cc(Br)c1OCC(=O)Nc1cc(C)c(C)cc1Br
InChIInChI=1S/C20H20Br2N2O5/c1-4-28-18-10-14(5-6-24(26)27)9-16(22)20(18)29-11-19(25)23-17-8-13(3)12(2)7-15(17)21/h5-10H,4,11H2,1-3H3,(H,23,25)/b6-5-
InChIKeyIZSWBEITUXDXJF-WAYWQWQTSA-N
MW528.20 g/mol
LogP5.49
Rot. Bonds8

About N-(2-bromo-4,5-dimethylphenyl)-2-[2-bromo-6-ethoxy-4-[(Z)-2-nitroethenyl]phenoxy]acetamide

N-(2-bromo-4,5-dimethylphenyl)-2-[2-bromo-6-ethoxy-4-[(Z)-2-nitroethenyl]phenoxy]acetamide (PubChem CID 126012975) has the molecular formula C20H20Br2N2O5 and a molecular weight of 528.20 g/mol. Its IUPAC name is N-(2-bromo-4,5-dimethylphenyl)-2-[2-bromo-6-ethoxy-4-[(Z)-2-nitroethenyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-(2-bromo-4,5-dimethylphenyl)-2-[2-bromo-6-ethoxy-4-[(Z)-2-nitroethenyl]phenoxy]acetamide
PubChem CID126012975
Molecular FormulaC20H20Br2N2O5
Molecular Weight528.20 g/mol
Exact Mass525.97
IUPAC NameN-(2-bromo-4,5-dimethylphenyl)-2-[2-bromo-6-ethoxy-4-[(Z)-2-nitroethenyl]phenoxy]acetamide
SMILESCCOc1cc(/C=C\[N+](=O)[O-])cc(Br)c1OCC(=O)Nc1cc(C)c(C)cc1Br
InChIInChI=1S/C20H20Br2N2O5/c1-4-28-18-10-14(5-6-24(26)27)9-16(22)20(18)29-11-19(25)23-17-8-13(3)12(2)7-15(17)21/h5-10H,4,11H2,1-3H3,(H,23,25)/b6-5-
InChIKeyIZSWBEITUXDXJF-WAYWQWQTSA-N
XLogP5.49
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.20
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromo-4,5-dimethylphenyl)-2-(2-bromo-6-ethoxy-4-formylphenoxy)acetamide
CID 3635185
N-(2-bromo-4,5-dimethylphenyl)-2-[2-bromo-4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetamide
CID 126011785
N-(2-bromo-4,5-dimethylphenyl)-2-[2-bromo-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
CID 126012123
N-[(E)-[3-bromo-4-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 126014183
2-(2-bromo-6-ethoxy-4-formylphenoxy)-N-(4-bromo-2-methylphenyl)acetamide
CID 23935761
2-[2-bromo-4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]-6-ethoxyphenoxy]-N-(2-bromo-4,5-dimethylphenyl)acetamide
CID 126071905
2-(2-bromo-6-ethoxy-4-formylphenoxy)-N-(2,4,6-trimethylphenyl)acetamide
CID 17201813
1-ethoxy-2,3-dimethoxy-5-(2-nitroethenyl)benzene
CID 86250366
2-[2-bromo-4-[(E)-[2-(4-bromo-3-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(2-bromo-4,5-dimethylphenyl)acetamide
CID 126010524
N-[(E)-[3-bromo-5-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126254136
N-(2-bromo-4,5-dimethylphenyl)-2-[2-bromo-6-ethoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 137022768
2-(2-bromo-6-ethoxy-4-formylphenoxy)-N-(2-chlorophenyl)acetamide
CID 1284879

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4,5-dimethylphenyl)-2-[2-bromo-6-ethoxy-4-[(Z)-2-nitroethenyl]phenoxy]acetamide?
The IUPAC name of N-(2-bromo-4,5-dimethylphenyl)-2-[2-bromo-6-ethoxy-4-[(Z)-2-nitroethenyl]phenoxy]acetamide (CID 126012975) is N-(2-bromo-4,5-dimethylphenyl)-2-[2-bromo-6-ethoxy-4-[(Z)-2-nitroethenyl]phenoxy]acetamide.
What is the SMILES notation for N-(2-bromo-4,5-dimethylphenyl)-2-[2-bromo-6-ethoxy-4-[(Z)-2-nitroethenyl]phenoxy]acetamide?
The canonical SMILES for N-(2-bromo-4,5-dimethylphenyl)-2-[2-bromo-6-ethoxy-4-[(Z)-2-nitroethenyl]phenoxy]acetamide is CCOc1cc(/C=C\[N+](=O)[O-])cc(Br)c1OCC(=O)Nc1cc(C)c(C)cc1Br.
What is the InChIKey of N-(2-bromo-4,5-dimethylphenyl)-2-[2-bromo-6-ethoxy-4-[(Z)-2-nitroethenyl]phenoxy]acetamide?
The InChIKey is IZSWBEITUXDXJF-WAYWQWQTSA-N. The full InChI is InChI=1S/C20H20Br2N2O5/c1-4-28-18-10-14(5-6-24(26)27)9-16(22)20(18)29-11-19(25)23-17-8-13(3)12(2)7-15(17)21/h5-10H,4,11H2,1-3H3,(H,23,25)/b6-5-.
What are the key properties of N-(2-bromo-4,5-dimethylphenyl)-2-[2-bromo-6-ethoxy-4-[(Z)-2-nitroethenyl]phenoxy]acetamide?
N-(2-bromo-4,5-dimethylphenyl)-2-[2-bromo-6-ethoxy-4-[(Z)-2-nitroethenyl]phenoxy]acetamide has a molecular weight of 528.20 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4,5-dimethylphenyl)-2-[2-bromo-6-ethoxy-4-[(Z)-2-nitroethenyl]phenoxy]acetamide is sourced from PubChem (CID 126012975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).