4-butoxy-N-(3,4-dichlorophenyl)-3-nitrobenzamide

C17H16Cl2N2O4 — CID 118878011

IUPAC4-butoxy-N-(3,4-dichlorophenyl)-3-nitrobenzamide
SMILESCCCCOc1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16Cl2N2O4/c1-2-3-8-25-16-7-4-11(9-15(16)21(23)24)17(22)20-12-5-6-13(18)14(19)10-12/h4-7,9-10H,2-3,8H2,1H3,(H,20,22)
InChIKeyHVUBKIFGMBUJGL-UHFFFAOYSA-N
MW383.23 g/mol
LogP5.33
Rot. Bonds7

About 4-butoxy-N-(3,4-dichlorophenyl)-3-nitrobenzamide

4-butoxy-N-(3,4-dichlorophenyl)-3-nitrobenzamide (PubChem CID 118878011) has the molecular formula C17H16Cl2N2O4 and a molecular weight of 383.23 g/mol. Its IUPAC name is 4-butoxy-N-(3,4-dichlorophenyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-butoxy-N-(3,4-dichlorophenyl)-3-nitrobenzamide
PubChem CID118878011
Molecular FormulaC17H16Cl2N2O4
Molecular Weight383.23 g/mol
Exact Mass382.05
IUPAC Name4-butoxy-N-(3,4-dichlorophenyl)-3-nitrobenzamide
SMILESCCCCOc1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16Cl2N2O4/c1-2-3-8-25-16-7-4-11(9-15(16)21(23)24)17(22)20-12-5-6-13(18)14(19)10-12/h4-7,9-10H,2-3,8H2,1H3,(H,20,22)
InChIKeyHVUBKIFGMBUJGL-UHFFFAOYSA-N
XLogP5.33
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.23
LogP ≤ 55.33
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 4-butoxy-N-(3,4-dichlorophenyl)-3-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

3-bromo-N-(3,4-dichlorophenyl)-4-propoxybenzamide
CID 17342688
N-(3,4-dichlorophenyl)-4-hexoxybenzamide
CID 4933556
4-butoxy-3,5-dichloro-N-(3,4-dichlorophenyl)benzamide
CID 18848325
N-(4-butylphenyl)-4-chloro-3-nitrobenzamide
CID 3453151
4-butoxy-3-(cyclobutanecarbonylamino)-N-(3,4-dichlorophenyl)benzamide
CID 118877989
N-(3,4-difluorophenyl)-4-ethoxy-3-nitrobenzamide
CID 9392336
4-butoxy-N-(3-chloro-4-methylphenyl)-3-methoxybenzamide
CID 2187837
N-(3,4-dichlorophenyl)-4-propoxybenzamide
CID 4938387
3-bromo-4-butoxy-N-(3-chloro-4-fluorophenyl)benzamide
CID 4955807
N-(4-butylphenyl)-4-methoxy-3-nitrobenzamide
CID 3346211
N-(5-acetamido-2-methoxyphenyl)-4-chloro-3-nitrobenzamide
CID 26243257
4-chloro-N-[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3385281

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-(3,4-dichlorophenyl)-3-nitrobenzamide?
The IUPAC name of 4-butoxy-N-(3,4-dichlorophenyl)-3-nitrobenzamide (CID 118878011) is 4-butoxy-N-(3,4-dichlorophenyl)-3-nitrobenzamide.
What is the SMILES notation for 4-butoxy-N-(3,4-dichlorophenyl)-3-nitrobenzamide?
The canonical SMILES for 4-butoxy-N-(3,4-dichlorophenyl)-3-nitrobenzamide is CCCCOc1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1[N+](=O)[O-].
What is the InChIKey of 4-butoxy-N-(3,4-dichlorophenyl)-3-nitrobenzamide?
The InChIKey is HVUBKIFGMBUJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2O4/c1-2-3-8-25-16-7-4-11(9-15(16)21(23)24)17(22)20-12-5-6-13(18)14(19)10-12/h4-7,9-10H,2-3,8H2,1H3,(H,20,22).
What are the key properties of 4-butoxy-N-(3,4-dichlorophenyl)-3-nitrobenzamide?
4-butoxy-N-(3,4-dichlorophenyl)-3-nitrobenzamide has a molecular weight of 383.23 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-(3,4-dichlorophenyl)-3-nitrobenzamide is sourced from PubChem (CID 118878011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).