2-chloro-N-(2-hexoxyphenyl)-5-nitrobenzamide

C19H21ClN2O4 — CID 130176588

IUPAC2-chloro-N-(2-hexoxyphenyl)-5-nitrobenzamide
SMILESCCCCCCOc1ccccc1NC(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C19H21ClN2O4/c1-2-3-4-7-12-26-18-9-6-5-8-17(18)21-19(23)15-13-14(22(24)25)10-11-16(15)20/h5-6,8-11,13H,2-4,7,12H2,1H3,(H,21,23)
InChIKeyTWKCLWKTFZHCEO-UHFFFAOYSA-N
MW376.84 g/mol
LogP5.46
Rot. Bonds9

About 2-chloro-N-(2-hexoxyphenyl)-5-nitrobenzamide

2-chloro-N-(2-hexoxyphenyl)-5-nitrobenzamide (PubChem CID 130176588) has the molecular formula C19H21ClN2O4 and a molecular weight of 376.84 g/mol. Its IUPAC name is 2-chloro-N-(2-hexoxyphenyl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-(2-hexoxyphenyl)-5-nitrobenzamide
PubChem CID130176588
Molecular FormulaC19H21ClN2O4
Molecular Weight376.84 g/mol
Exact Mass376.12
IUPAC Name2-chloro-N-(2-hexoxyphenyl)-5-nitrobenzamide
SMILESCCCCCCOc1ccccc1NC(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C19H21ClN2O4/c1-2-3-4-7-12-26-18-9-6-5-8-17(18)21-19(23)15-13-14(22(24)25)10-11-16(15)20/h5-6,8-11,13H,2-4,7,12H2,1H3,(H,21,23)
InChIKeyTWKCLWKTFZHCEO-UHFFFAOYSA-N
XLogP5.46
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.84
LogP ≤ 55.46
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'}

Analyze 2-chloro-N-(2-hexoxyphenyl)-5-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-5-nitro-N-(4-pentoxyphenyl)benzamide
CID 19171139
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-hexoxybenzamide
CID 4942754
2-chloro-N-heptyl-5-nitrobenzamide
CID 5111149
ethyl 4-[2-[(2-methyl-4-nitrobenzoyl)amino]phenoxy]butanoate
CID 54091213
N-(2-chloro-4-nitrophenyl)-2-ethoxybenzamide
CID 2931673
2-chloro-N-[2-(4-ethoxyphenoxy)phenyl]-4-nitrobenzamide
CID 8873797
2-chloro-N-(3-chloro-2-methylphenyl)-5-nitrobenzamide
CID 2323396
2-bromo-N-(2-methoxyphenyl)-5-nitrobenzamide
CID 1371919
3-bromo-4-hexoxy-N-(2-methoxy-4-nitrophenyl)benzamide
CID 54781642
hexyl 2-hexoxy-5-nitrobenzoate
CID 139925523
2-hexoxy-N'-(3-nitrobenzoyl)benzohydrazide
CID 4942335
3,5-dichloro-4-hexoxy-N-(2-nitrophenyl)benzamide
CID 18848461

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-hexoxyphenyl)-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-(2-hexoxyphenyl)-5-nitrobenzamide (CID 130176588) is 2-chloro-N-(2-hexoxyphenyl)-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-(2-hexoxyphenyl)-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-(2-hexoxyphenyl)-5-nitrobenzamide is CCCCCCOc1ccccc1NC(=O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-chloro-N-(2-hexoxyphenyl)-5-nitrobenzamide?
The InChIKey is TWKCLWKTFZHCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O4/c1-2-3-4-7-12-26-18-9-6-5-8-17(18)21-19(23)15-13-14(22(24)25)10-11-16(15)20/h5-6,8-11,13H,2-4,7,12H2,1H3,(H,21,23).
What are the key properties of 2-chloro-N-(2-hexoxyphenyl)-5-nitrobenzamide?
2-chloro-N-(2-hexoxyphenyl)-5-nitrobenzamide has a molecular weight of 376.84 g/mol, XLogP of 5.46, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-hexoxyphenyl)-5-nitrobenzamide is sourced from PubChem (CID 130176588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).