5-(4-bromo-2,6-dimethylphenoxy)-N-(4-methoxyphenyl)-2,4-dinitroaniline

C21H18BrN3O6 — CID 46854243

IUPAC5-(4-bromo-2,6-dimethylphenoxy)-N-(4-methoxyphenyl)-2,4-dinitroaniline
SMILESCOc1ccc(Nc2cc(Oc3c(C)cc(Br)cc3C)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H18BrN3O6/c1-12-8-14(22)9-13(2)21(12)31-20-10-17(18(24(26)27)11-19(20)25(28)29)23-15-4-6-16(30-3)7-5-15/h4-11,23H,1-3H3
InChIKeyBZECQWAMTMGJEJ-UHFFFAOYSA-N
MW488.29 g/mol
LogP6.43
Rot. Bonds7

About 5-(4-bromo-2,6-dimethylphenoxy)-N-(4-methoxyphenyl)-2,4-dinitroaniline

5-(4-bromo-2,6-dimethylphenoxy)-N-(4-methoxyphenyl)-2,4-dinitroaniline (PubChem CID 46854243) has the molecular formula C21H18BrN3O6 and a molecular weight of 488.29 g/mol. Its IUPAC name is 5-(4-bromo-2,6-dimethylphenoxy)-N-(4-methoxyphenyl)-2,4-dinitroaniline.

Molecular Properties

Compound Name5-(4-bromo-2,6-dimethylphenoxy)-N-(4-methoxyphenyl)-2,4-dinitroaniline
PubChem CID46854243
Molecular FormulaC21H18BrN3O6
Molecular Weight488.29 g/mol
Exact Mass487.04
IUPAC Name5-(4-bromo-2,6-dimethylphenoxy)-N-(4-methoxyphenyl)-2,4-dinitroaniline
SMILESCOc1ccc(Nc2cc(Oc3c(C)cc(Br)cc3C)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H18BrN3O6/c1-12-8-14(22)9-13(2)21(12)31-20-10-17(18(24(26)27)11-19(20)25(28)29)23-15-4-6-16(30-3)7-5-15/h4-11,23H,1-3H3
InChIKeyBZECQWAMTMGJEJ-UHFFFAOYSA-N
XLogP6.43
TPSA116.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.29
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-(4-bromo-2,6-dimethylphenoxy)-N-(4-methoxyphenyl)-2,4-dinitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[5-[4-(1-cyanoethenyl)-2,6-dimethylphenoxy]-2,4-dinitroanilino]benzonitrile
CID 118275488
5-methoxy-N-(4-methylphenyl)-2-nitroaniline
CID 67365056
5-fluoro-N-(4-methoxyphenyl)-2-nitroaniline
CID 18994149
4-methoxy-2-nitro-N-(4-nitrophenyl)aniline
CID 86676152
4,5-dimethoxy-2-nitro-N-phenylaniline
CID 22004113
4-(4-methoxyanilino)-3-nitrobenzonitrile
CID 2988965
5-bromo-N-(4-methoxyphenyl)-3-nitropyridin-2-amine
CID 61375081
4-(4-methoxyphenyl)-2-nitro-N-phenylaniline
CID 54070021
4-bromo-N-(4-methylphenyl)-2-nitroaniline
CID 63463973
1-(4-bromo-2-nitrophenoxy)-4-methoxy-2-nitrobenzene
CID 55502713
N-(4-methoxy-2-nitrophenyl)pyridin-4-amine
CID 121011704
2-(4-bromo-2-nitrophenoxy)-5-chloro-1,3-dimethylbenzene
CID 63463836

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-2,6-dimethylphenoxy)-N-(4-methoxyphenyl)-2,4-dinitroaniline?
The IUPAC name of 5-(4-bromo-2,6-dimethylphenoxy)-N-(4-methoxyphenyl)-2,4-dinitroaniline (CID 46854243) is 5-(4-bromo-2,6-dimethylphenoxy)-N-(4-methoxyphenyl)-2,4-dinitroaniline.
What is the SMILES notation for 5-(4-bromo-2,6-dimethylphenoxy)-N-(4-methoxyphenyl)-2,4-dinitroaniline?
The canonical SMILES for 5-(4-bromo-2,6-dimethylphenoxy)-N-(4-methoxyphenyl)-2,4-dinitroaniline is COc1ccc(Nc2cc(Oc3c(C)cc(Br)cc3C)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of 5-(4-bromo-2,6-dimethylphenoxy)-N-(4-methoxyphenyl)-2,4-dinitroaniline?
The InChIKey is BZECQWAMTMGJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3O6/c1-12-8-14(22)9-13(2)21(12)31-20-10-17(18(24(26)27)11-19(20)25(28)29)23-15-4-6-16(30-3)7-5-15/h4-11,23H,1-3H3.
What are the key properties of 5-(4-bromo-2,6-dimethylphenoxy)-N-(4-methoxyphenyl)-2,4-dinitroaniline?
5-(4-bromo-2,6-dimethylphenoxy)-N-(4-methoxyphenyl)-2,4-dinitroaniline has a molecular weight of 488.29 g/mol, XLogP of 6.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-2,6-dimethylphenoxy)-N-(4-methoxyphenyl)-2,4-dinitroaniline is sourced from PubChem (CID 46854243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).