4-chloro-N-[4-(4-chlorophenoxy)butyl]-3-nitrobenzamide

C17H16Cl2N2O4 — CID 16571869

IUPAC4-chloro-N-[4-(4-chlorophenoxy)butyl]-3-nitrobenzamide
SMILESO=C(NCCCCOc1ccc(Cl)cc1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H16Cl2N2O4/c18-13-4-6-14(7-5-13)25-10-2-1-9-20-17(22)12-3-8-15(19)16(11-12)21(23)24/h3-8,11H,1-2,9-10H2,(H,20,22)
InChIKeyJSSOUKVAULSQCU-UHFFFAOYSA-N
MW383.23 g/mol
LogP4.49
Rot. Bonds8

About 4-chloro-N-[4-(4-chlorophenoxy)butyl]-3-nitrobenzamide

4-chloro-N-[4-(4-chlorophenoxy)butyl]-3-nitrobenzamide (PubChem CID 16571869) has the molecular formula C17H16Cl2N2O4 and a molecular weight of 383.23 g/mol. Its IUPAC name is 4-chloro-N-[4-(4-chlorophenoxy)butyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[4-(4-chlorophenoxy)butyl]-3-nitrobenzamide
PubChem CID16571869
Molecular FormulaC17H16Cl2N2O4
Molecular Weight383.23 g/mol
Exact Mass382.05
IUPAC Name4-chloro-N-[4-(4-chlorophenoxy)butyl]-3-nitrobenzamide
SMILESO=C(NCCCCOc1ccc(Cl)cc1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H16Cl2N2O4/c18-13-4-6-14(7-5-13)25-10-2-1-9-20-17(22)12-3-8-15(19)16(11-12)21(23)24/h3-8,11H,1-2,9-10H2,(H,20,22)
InChIKeyJSSOUKVAULSQCU-UHFFFAOYSA-N
XLogP4.49
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.23
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-chlorophenoxy)butyl]-4-(cyclopropylamino)-3-nitrobenzamide
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CID 51232675
4-chloro-N-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide
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4-chloro-N-(5-hydroxypentyl)-3-nitrobenzamide
CID 107317151
4-chloro-N-[3-(2-methoxyethoxy)propyl]-3-nitrobenzamide
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N-(5-amino-5-oxopentyl)-4-chloro-3-nitrobenzamide
CID 106235410
6-[(4-chloro-3-nitrobenzoyl)amino]hexanoic acid
CID 103602649
3-[(4-chloro-3-nitrobenzoyl)amino]propanoic acid
CID 60657227
tert-butyl-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]azanium
CID 8699198
4-chloro-3-nitro-N-(3-piperidin-1-ium-1-ylpropyl)benzamide
CID 9048961
N-[4-(4-chlorophenoxy)butyl]-3-iodobenzamide
CID 16567606
N-[4-(4-chlorophenoxy)butyl]-4-(dimethylamino)benzamide
CID 24552497

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-(4-chlorophenoxy)butyl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[4-(4-chlorophenoxy)butyl]-3-nitrobenzamide (CID 16571869) is 4-chloro-N-[4-(4-chlorophenoxy)butyl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[4-(4-chlorophenoxy)butyl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[4-(4-chlorophenoxy)butyl]-3-nitrobenzamide is O=C(NCCCCOc1ccc(Cl)cc1)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-[4-(4-chlorophenoxy)butyl]-3-nitrobenzamide?
The InChIKey is JSSOUKVAULSQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2O4/c18-13-4-6-14(7-5-13)25-10-2-1-9-20-17(22)12-3-8-15(19)16(11-12)21(23)24/h3-8,11H,1-2,9-10H2,(H,20,22).
What are the key properties of 4-chloro-N-[4-(4-chlorophenoxy)butyl]-3-nitrobenzamide?
4-chloro-N-[4-(4-chlorophenoxy)butyl]-3-nitrobenzamide has a molecular weight of 383.23 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-(4-chlorophenoxy)butyl]-3-nitrobenzamide is sourced from PubChem (CID 16571869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).