4-(2-chloro-6-nitrophenoxy)-N-(2,4-dimethylphenyl)benzamide

C21H17ClN2O4 — CID 2233892

IUPAC4-(2-chloro-6-nitrophenoxy)-N-(2,4-dimethylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(Oc3c(Cl)cccc3[N+](=O)[O-])cc2)c(C)c1
InChIInChI=1S/C21H17ClN2O4/c1-13-6-11-18(14(2)12-13)23-21(25)15-7-9-16(10-8-15)28-20-17(22)4-3-5-19(20)24(26)27/h3-12H,1-2H3,(H,23,25)
InChIKeyKQNLLUIRZULQRE-UHFFFAOYSA-N
MW396.83 g/mol
LogP5.91
Rot. Bonds5

About 4-(2-chloro-6-nitrophenoxy)-N-(2,4-dimethylphenyl)benzamide

4-(2-chloro-6-nitrophenoxy)-N-(2,4-dimethylphenyl)benzamide (PubChem CID 2233892) has the molecular formula C21H17ClN2O4 and a molecular weight of 396.83 g/mol. Its IUPAC name is 4-(2-chloro-6-nitrophenoxy)-N-(2,4-dimethylphenyl)benzamide.

Molecular Properties

Compound Name4-(2-chloro-6-nitrophenoxy)-N-(2,4-dimethylphenyl)benzamide
PubChem CID2233892
Molecular FormulaC21H17ClN2O4
Molecular Weight396.83 g/mol
Exact Mass396.09
IUPAC Name4-(2-chloro-6-nitrophenoxy)-N-(2,4-dimethylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(Oc3c(Cl)cccc3[N+](=O)[O-])cc2)c(C)c1
InChIInChI=1S/C21H17ClN2O4/c1-13-6-11-18(14(2)12-13)23-21(25)15-7-9-16(10-8-15)28-20-17(22)4-3-5-19(20)24(26)27/h3-12H,1-2H3,(H,23,25)
InChIKeyKQNLLUIRZULQRE-UHFFFAOYSA-N
XLogP5.91
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.83
LogP ≤ 55.91
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

N-(2,4-dimethylphenyl)-4-methylbenzamide
CID 774370
N-(5-chloro-2-methyl-4-nitrophenyl)-2,4-dimethylbenzamide
CID 3683466
4-chloro-N-[4-(4-methylphenoxy)phenyl]-3-nitrobenzamide
CID 2119680
4-chloro-N-(2-chloro-5-methylphenyl)-3-nitrobenzamide
CID 102504215
1-[4-(2-chloro-6-nitrophenoxy)phenyl]ethanol
CID 107717274
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(2-chloro-6-nitrophenoxy)benzoate
CID 3849977
2-chloro-N-(2-chloro-4-methylphenyl)-3-nitrobenzamide
CID 115930887
methyl 3-[(2,4-dimethylphenyl)carbamoyl]-5-nitrobenzoate
CID 869200
4-butoxy-N-(5-chloro-2-methyl-4-nitrophenyl)benzamide
CID 17102214
(2R)-2-[4-[(2,4-dimethylphenyl)carbamoyl]phenoxy]propanoic acid
CID 7137692
N-(5-chloro-2-methyl-4-nitrophenyl)-4-iodobenzamide
CID 104668259
N-(5-chloro-2-methyl-4-nitrophenyl)-4-phenylbenzamide
CID 2910019

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-6-nitrophenoxy)-N-(2,4-dimethylphenyl)benzamide?
The IUPAC name of 4-(2-chloro-6-nitrophenoxy)-N-(2,4-dimethylphenyl)benzamide (CID 2233892) is 4-(2-chloro-6-nitrophenoxy)-N-(2,4-dimethylphenyl)benzamide.
What is the SMILES notation for 4-(2-chloro-6-nitrophenoxy)-N-(2,4-dimethylphenyl)benzamide?
The canonical SMILES for 4-(2-chloro-6-nitrophenoxy)-N-(2,4-dimethylphenyl)benzamide is Cc1ccc(NC(=O)c2ccc(Oc3c(Cl)cccc3[N+](=O)[O-])cc2)c(C)c1.
What is the InChIKey of 4-(2-chloro-6-nitrophenoxy)-N-(2,4-dimethylphenyl)benzamide?
The InChIKey is KQNLLUIRZULQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O4/c1-13-6-11-18(14(2)12-13)23-21(25)15-7-9-16(10-8-15)28-20-17(22)4-3-5-19(20)24(26)27/h3-12H,1-2H3,(H,23,25).
What are the key properties of 4-(2-chloro-6-nitrophenoxy)-N-(2,4-dimethylphenyl)benzamide?
4-(2-chloro-6-nitrophenoxy)-N-(2,4-dimethylphenyl)benzamide has a molecular weight of 396.83 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-6-nitrophenoxy)-N-(2,4-dimethylphenyl)benzamide is sourced from PubChem (CID 2233892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).