4-(2-chloro-4-nitrophenoxy)-N,N-diethylbenzamide

C17H17ClN2O4 — CID 2232939

IUPAC4-(2-chloro-4-nitrophenoxy)-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C17H17ClN2O4/c1-3-19(4-2)17(21)12-5-8-14(9-6-12)24-16-10-7-13(20(22)23)11-15(16)18/h5-11H,3-4H2,1-2H3
InChIKeyQZCUCDHGADIULE-UHFFFAOYSA-N
MW348.79 g/mol
LogP4.52
Rot. Bonds6

About 4-(2-chloro-4-nitrophenoxy)-N,N-diethylbenzamide

4-(2-chloro-4-nitrophenoxy)-N,N-diethylbenzamide (PubChem CID 2232939) has the molecular formula C17H17ClN2O4 and a molecular weight of 348.79 g/mol. Its IUPAC name is 4-(2-chloro-4-nitrophenoxy)-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-(2-chloro-4-nitrophenoxy)-N,N-diethylbenzamide
PubChem CID2232939
Molecular FormulaC17H17ClN2O4
Molecular Weight348.79 g/mol
Exact Mass348.09
IUPAC Name4-(2-chloro-4-nitrophenoxy)-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C17H17ClN2O4/c1-3-19(4-2)17(21)12-5-8-14(9-6-12)24-16-10-7-13(20(22)23)11-15(16)18/h5-11H,3-4H2,1-2H3
InChIKeyQZCUCDHGADIULE-UHFFFAOYSA-N
XLogP4.52
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 54.52
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-nitrophenoxy)-N,N-diethylbenzamide?
The IUPAC name of 4-(2-chloro-4-nitrophenoxy)-N,N-diethylbenzamide (CID 2232939) is 4-(2-chloro-4-nitrophenoxy)-N,N-diethylbenzamide.
What is the SMILES notation for 4-(2-chloro-4-nitrophenoxy)-N,N-diethylbenzamide?
The canonical SMILES for 4-(2-chloro-4-nitrophenoxy)-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2Cl)cc1.
What is the InChIKey of 4-(2-chloro-4-nitrophenoxy)-N,N-diethylbenzamide?
The InChIKey is QZCUCDHGADIULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O4/c1-3-19(4-2)17(21)12-5-8-14(9-6-12)24-16-10-7-13(20(22)23)11-15(16)18/h5-11H,3-4H2,1-2H3.
What are the key properties of 4-(2-chloro-4-nitrophenoxy)-N,N-diethylbenzamide?
4-(2-chloro-4-nitrophenoxy)-N,N-diethylbenzamide has a molecular weight of 348.79 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-nitrophenoxy)-N,N-diethylbenzamide is sourced from PubChem (CID 2232939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).