4-[2-(2-chloro-4-nitrophenoxy)propanoylamino]benzamide

C16H14ClN3O5 — CID 4840981

IUPAC4-[2-(2-chloro-4-nitrophenoxy)propanoylamino]benzamide
SMILESCC(Oc1ccc([N+](=O)[O-])cc1Cl)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C16H14ClN3O5/c1-9(25-14-7-6-12(20(23)24)8-13(14)17)16(22)19-11-4-2-10(3-5-11)15(18)21/h2-9H,1H3,(H2,18,21)(H,19,22)
InChIKeyDCLCTUKJTBRDJZ-UHFFFAOYSA-N
MW363.76 g/mol
LogP2.75
Rot. Bonds6

About 4-[2-(2-chloro-4-nitrophenoxy)propanoylamino]benzamide

4-[2-(2-chloro-4-nitrophenoxy)propanoylamino]benzamide (PubChem CID 4840981) has the molecular formula C16H14ClN3O5 and a molecular weight of 363.76 g/mol. Its IUPAC name is 4-[2-(2-chloro-4-nitrophenoxy)propanoylamino]benzamide.

Molecular Properties

Compound Name4-[2-(2-chloro-4-nitrophenoxy)propanoylamino]benzamide
PubChem CID4840981
Molecular FormulaC16H14ClN3O5
Molecular Weight363.76 g/mol
Exact Mass363.06
IUPAC Name4-[2-(2-chloro-4-nitrophenoxy)propanoylamino]benzamide
SMILESCC(Oc1ccc([N+](=O)[O-])cc1Cl)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C16H14ClN3O5/c1-9(25-14-7-6-12(20(23)24)8-13(14)17)16(22)19-11-4-2-10(3-5-11)15(18)21/h2-9H,1H3,(H2,18,21)(H,19,22)
InChIKeyDCLCTUKJTBRDJZ-UHFFFAOYSA-N
XLogP2.75
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.76
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-chloro-4-nitrophenoxy)propanoylamino]benzamide?
The IUPAC name of 4-[2-(2-chloro-4-nitrophenoxy)propanoylamino]benzamide (CID 4840981) is 4-[2-(2-chloro-4-nitrophenoxy)propanoylamino]benzamide.
What is the SMILES notation for 4-[2-(2-chloro-4-nitrophenoxy)propanoylamino]benzamide?
The canonical SMILES for 4-[2-(2-chloro-4-nitrophenoxy)propanoylamino]benzamide is CC(Oc1ccc([N+](=O)[O-])cc1Cl)C(=O)Nc1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[2-(2-chloro-4-nitrophenoxy)propanoylamino]benzamide?
The InChIKey is DCLCTUKJTBRDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O5/c1-9(25-14-7-6-12(20(23)24)8-13(14)17)16(22)19-11-4-2-10(3-5-11)15(18)21/h2-9H,1H3,(H2,18,21)(H,19,22).
What are the key properties of 4-[2-(2-chloro-4-nitrophenoxy)propanoylamino]benzamide?
4-[2-(2-chloro-4-nitrophenoxy)propanoylamino]benzamide has a molecular weight of 363.76 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-chloro-4-nitrophenoxy)propanoylamino]benzamide is sourced from PubChem (CID 4840981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).