2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(2-methyl-4-nitrophenyl)acetamide

C17H16BrClN2O4 — CID 19202538

IUPAC2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(2-methyl-4-nitrophenyl)acetamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)COc1cc(C)c(Cl)c(C)c1Br
InChIInChI=1S/C17H16BrClN2O4/c1-9-6-12(21(23)24)4-5-13(9)20-15(22)8-25-14-7-10(2)17(19)11(3)16(14)18/h4-7H,8H2,1-3H3,(H,20,22)
InChIKeyJUABFALZOPXPON-UHFFFAOYSA-N
MW427.68 g/mol
LogP4.95
Rot. Bonds5

About 2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(2-methyl-4-nitrophenyl)acetamide

2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(2-methyl-4-nitrophenyl)acetamide (PubChem CID 19202538) has the molecular formula C17H16BrClN2O4 and a molecular weight of 427.68 g/mol. Its IUPAC name is 2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(2-methyl-4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(2-methyl-4-nitrophenyl)acetamide
PubChem CID19202538
Molecular FormulaC17H16BrClN2O4
Molecular Weight427.68 g/mol
Exact Mass426.00
IUPAC Name2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(2-methyl-4-nitrophenyl)acetamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)COc1cc(C)c(Cl)c(C)c1Br
InChIInChI=1S/C17H16BrClN2O4/c1-9-6-12(21(23)24)4-5-13(9)20-15(22)8-25-14-7-10(2)17(19)11(3)16(14)18/h4-7H,8H2,1-3H3,(H,20,22)
InChIKeyJUABFALZOPXPON-UHFFFAOYSA-N
XLogP4.95
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.68
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-(2-methyl-4-nitrophenoxy)-N-(2-methyl-4-nitrophenyl)acetamide
CID 19237188
N-(2,4-dimethylphenyl)-2-(2-methyl-4-nitrophenoxy)acetamide
CID 1406594
2-(2,4-dimethylphenoxy)-N-(2-methyl-4-nitrophenyl)acetamide
CID 3477288
4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(2-methoxy-5-nitrophenyl)butanamide
CID 19206004
2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
CID 19207826
2-(2-bromo-4,6-dichlorophenoxy)-N-(2-methyl-4-nitrophenyl)acetamide
CID 17095298
2-(4-chloro-3,5-dimethylphenoxy)-N-(2-methyl-5-nitrophenyl)acetamide
CID 918188
2-(2,4-dibromo-6-methylphenoxy)-N-(2-methyl-4-nitrophenyl)acetamide
CID 4503873
2-(4-ethylphenoxy)-N-(2-methyl-4-nitrophenyl)acetamide
CID 3389799
2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]acetamide
CID 19203124
N-(5-chloro-2-methoxyphenyl)-2-(2-methyl-4-nitrophenoxy)acetamide
CID 1406721
N-(2-hydroxy-5-nitrophenyl)-2-(2,4,5-trimethylphenoxy)acetamide
CID 17342422

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(2-methyl-4-nitrophenyl)acetamide?
The IUPAC name of 2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(2-methyl-4-nitrophenyl)acetamide (CID 19202538) is 2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(2-methyl-4-nitrophenyl)acetamide.
What is the SMILES notation for 2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(2-methyl-4-nitrophenyl)acetamide?
The canonical SMILES for 2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(2-methyl-4-nitrophenyl)acetamide is Cc1cc([N+](=O)[O-])ccc1NC(=O)COc1cc(C)c(Cl)c(C)c1Br.
What is the InChIKey of 2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(2-methyl-4-nitrophenyl)acetamide?
The InChIKey is JUABFALZOPXPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClN2O4/c1-9-6-12(21(23)24)4-5-13(9)20-15(22)8-25-14-7-10(2)17(19)11(3)16(14)18/h4-7H,8H2,1-3H3,(H,20,22).
What are the key properties of 2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(2-methyl-4-nitrophenyl)acetamide?
2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(2-methyl-4-nitrophenyl)acetamide has a molecular weight of 427.68 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(2-methyl-4-nitrophenyl)acetamide is sourced from PubChem (CID 19202538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).