4-chloro-N-(4-hexylphenyl)-3-nitrobenzamide

C19H21ClN2O3 — CID 46224820

IUPAC4-chloro-N-(4-hexylphenyl)-3-nitrobenzamide
SMILESCCCCCCc1ccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H21ClN2O3/c1-2-3-4-5-6-14-7-10-16(11-8-14)21-19(23)15-9-12-17(20)18(13-15)22(24)25/h7-13H,2-6H2,1H3,(H,21,23)
InChIKeyMVVHROGXEBQAQX-UHFFFAOYSA-N
MW360.84 g/mol
LogP5.62
Rot. Bonds8

About 4-chloro-N-(4-hexylphenyl)-3-nitrobenzamide

4-chloro-N-(4-hexylphenyl)-3-nitrobenzamide (PubChem CID 46224820) has the molecular formula C19H21ClN2O3 and a molecular weight of 360.84 g/mol. Its IUPAC name is 4-chloro-N-(4-hexylphenyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-(4-hexylphenyl)-3-nitrobenzamide
PubChem CID46224820
Molecular FormulaC19H21ClN2O3
Molecular Weight360.84 g/mol
Exact Mass360.12
IUPAC Name4-chloro-N-(4-hexylphenyl)-3-nitrobenzamide
SMILESCCCCCCc1ccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H21ClN2O3/c1-2-3-4-5-6-14-7-10-16(11-8-14)21-19(23)15-9-12-17(20)18(13-15)22(24)25/h7-13H,2-6H2,1H3,(H,21,23)
InChIKeyMVVHROGXEBQAQX-UHFFFAOYSA-N
XLogP5.62
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.84
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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CID 644213
2-Chloro-4'-nitrobenzanilide
CID 2787761
4-Chloro-M-benzotoluidide
CID 348519
N-(3,5-dichlorophenyl)-2-methyl-3-nitrobenzamide
CID 799096
2-chloro-5-nitro-N-(1-phenylpropan-2-yl)benzamide
CID 3706142
N-(4-chlorophenyl)-2-(4-nitrophenyl)acetamide
CID 698255
4-chloro-3-nitro-N-(2-phenylethyl)benzamide
CID 795980
4-chloro-N-(2,5-dichlorophenyl)-3-nitrobenzamide
CID 711259
4-chloro-N-(4-methylphenyl)benzamide
CID 346691
2'-Chloro-2-(4-nitrobenzoyl)acetanilide
CID 688188
4-Chloro-3-nitrobenzanilide
CID 96073
N-(3-chloro-4-fluorophenyl)-2-methyl-3-nitrobenzamide
CID 2852875

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(4-hexylphenyl)-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-(4-hexylphenyl)-3-nitrobenzamide (CID 46224820) is 4-chloro-N-(4-hexylphenyl)-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-(4-hexylphenyl)-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-(4-hexylphenyl)-3-nitrobenzamide is CCCCCCc1ccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-chloro-N-(4-hexylphenyl)-3-nitrobenzamide?
The InChIKey is MVVHROGXEBQAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O3/c1-2-3-4-5-6-14-7-10-16(11-8-14)21-19(23)15-9-12-17(20)18(13-15)22(24)25/h7-13H,2-6H2,1H3,(H,21,23).
What are the key properties of 4-chloro-N-(4-hexylphenyl)-3-nitrobenzamide?
4-chloro-N-(4-hexylphenyl)-3-nitrobenzamide has a molecular weight of 360.84 g/mol, XLogP of 5.62, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(4-hexylphenyl)-3-nitrobenzamide is sourced from PubChem (CID 46224820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).