3-(2-chloro-4-nitrophenoxy)-N-(2-ethylphenyl)benzamide

C21H17ClN2O4 — CID 1287162

IUPAC3-(2-chloro-4-nitrophenoxy)-N-(2-ethylphenyl)benzamide
SMILESCCc1ccccc1NC(=O)c1cccc(Oc2ccc([N+](=O)[O-])cc2Cl)c1
InChIInChI=1S/C21H17ClN2O4/c1-2-14-6-3-4-9-19(14)23-21(25)15-7-5-8-17(12-15)28-20-11-10-16(24(26)27)13-18(20)22/h3-13H,2H2,1H3,(H,23,25)
InChIKeyKBKBKJFKEWLYEX-UHFFFAOYSA-N
MW396.83 g/mol
LogP5.86
Rot. Bonds6

About 3-(2-chloro-4-nitrophenoxy)-N-(2-ethylphenyl)benzamide

3-(2-chloro-4-nitrophenoxy)-N-(2-ethylphenyl)benzamide (PubChem CID 1287162) has the molecular formula C21H17ClN2O4 and a molecular weight of 396.83 g/mol. Its IUPAC name is 3-(2-chloro-4-nitrophenoxy)-N-(2-ethylphenyl)benzamide.

Molecular Properties

Compound Name3-(2-chloro-4-nitrophenoxy)-N-(2-ethylphenyl)benzamide
PubChem CID1287162
Molecular FormulaC21H17ClN2O4
Molecular Weight396.83 g/mol
Exact Mass396.09
IUPAC Name3-(2-chloro-4-nitrophenoxy)-N-(2-ethylphenyl)benzamide
SMILESCCc1ccccc1NC(=O)c1cccc(Oc2ccc([N+](=O)[O-])cc2Cl)c1
InChIInChI=1S/C21H17ClN2O4/c1-2-14-6-3-4-9-19(14)23-21(25)15-7-5-8-17(12-15)28-20-11-10-16(24(26)27)13-18(20)22/h3-13H,2H2,1H3,(H,23,25)
InChIKeyKBKBKJFKEWLYEX-UHFFFAOYSA-N
XLogP5.86
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.83
LogP ≤ 55.86
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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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-nitrophenoxy)-N-(2-ethylphenyl)benzamide?
The IUPAC name of 3-(2-chloro-4-nitrophenoxy)-N-(2-ethylphenyl)benzamide (CID 1287162) is 3-(2-chloro-4-nitrophenoxy)-N-(2-ethylphenyl)benzamide.
What is the SMILES notation for 3-(2-chloro-4-nitrophenoxy)-N-(2-ethylphenyl)benzamide?
The canonical SMILES for 3-(2-chloro-4-nitrophenoxy)-N-(2-ethylphenyl)benzamide is CCc1ccccc1NC(=O)c1cccc(Oc2ccc([N+](=O)[O-])cc2Cl)c1.
What is the InChIKey of 3-(2-chloro-4-nitrophenoxy)-N-(2-ethylphenyl)benzamide?
The InChIKey is KBKBKJFKEWLYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O4/c1-2-14-6-3-4-9-19(14)23-21(25)15-7-5-8-17(12-15)28-20-11-10-16(24(26)27)13-18(20)22/h3-13H,2H2,1H3,(H,23,25).
What are the key properties of 3-(2-chloro-4-nitrophenoxy)-N-(2-ethylphenyl)benzamide?
3-(2-chloro-4-nitrophenoxy)-N-(2-ethylphenyl)benzamide has a molecular weight of 396.83 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-nitrophenoxy)-N-(2-ethylphenyl)benzamide is sourced from PubChem (CID 1287162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).