N-(2-butoxy-5-methoxyphenyl)-4-chloro-2-nitrobenzamide

C18H19ClN2O5 — CID 35366721

IUPACN-(2-butoxy-5-methoxyphenyl)-4-chloro-2-nitrobenzamide
SMILESCCCCOc1ccc(OC)cc1NC(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C18H19ClN2O5/c1-3-4-9-26-17-8-6-13(25-2)11-15(17)20-18(22)14-7-5-12(19)10-16(14)21(23)24/h5-8,10-11H,3-4,9H2,1-2H3,(H,20,22)
InChIKeyNEKPTGSFELLCIS-UHFFFAOYSA-N
MW378.81 g/mol
LogP4.69
Rot. Bonds8

About N-(2-butoxy-5-methoxyphenyl)-4-chloro-2-nitrobenzamide

N-(2-butoxy-5-methoxyphenyl)-4-chloro-2-nitrobenzamide (PubChem CID 35366721) has the molecular formula C18H19ClN2O5 and a molecular weight of 378.81 g/mol. Its IUPAC name is N-(2-butoxy-5-methoxyphenyl)-4-chloro-2-nitrobenzamide.

Molecular Properties

Compound NameN-(2-butoxy-5-methoxyphenyl)-4-chloro-2-nitrobenzamide
PubChem CID35366721
Molecular FormulaC18H19ClN2O5
Molecular Weight378.81 g/mol
Exact Mass378.10
IUPAC NameN-(2-butoxy-5-methoxyphenyl)-4-chloro-2-nitrobenzamide
SMILESCCCCOc1ccc(OC)cc1NC(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C18H19ClN2O5/c1-3-4-9-26-17-8-6-13(25-2)11-15(17)20-18(22)14-7-5-12(19)10-16(14)21(23)24/h5-8,10-11H,3-4,9H2,1-2H3,(H,20,22)
InChIKeyNEKPTGSFELLCIS-UHFFFAOYSA-N
XLogP4.69
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.81
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-butoxy-5-methoxyphenyl)-4-chloro-2-fluorobenzamide
CID 35363899
N-(5-acetamido-2-methoxyphenyl)-4-chloro-2-nitrobenzamide
CID 17424735
4-chloro-N-(2-methoxyphenyl)-2-nitrobenzamide
CID 789181
N-(2,5-dimethoxyphenyl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 34051188
N-[5-chloro-2-(4-methoxyphenoxy)phenyl]-2-nitrobenzamide
CID 26267184
4-chloro-N-(4,5-dimethoxy-2-methylphenyl)-2-nitrobenzamide
CID 26877061
5-chloro-N-(4-ethoxy-2-nitrophenyl)-2-methoxybenzamide
CID 2933842
4-chloro-N-(5-chloro-2-phenoxyphenyl)-2-nitrobenzamide
CID 24676480
N-(2-butoxy-5-methoxyphenyl)-5-(ethylsulfamoyl)-2-fluorobenzamide
CID 55932340
4-chloro-N-[3-(4-chloro-2-methylphenoxy)propyl]-2-nitrobenzamide
CID 60578491
N-(4-butylphenyl)-4-chloro-2-nitrobenzamide
CID 3118662
5-[(2,4-didodecoxy-5-nitrobenzoyl)amino]-2,4-dimethoxy-N-(5-methyl-2-octoxyphenyl)benzamide
CID 11498926

Frequently Asked Questions

What is the IUPAC name of N-(2-butoxy-5-methoxyphenyl)-4-chloro-2-nitrobenzamide?
The IUPAC name of N-(2-butoxy-5-methoxyphenyl)-4-chloro-2-nitrobenzamide (CID 35366721) is N-(2-butoxy-5-methoxyphenyl)-4-chloro-2-nitrobenzamide.
What is the SMILES notation for N-(2-butoxy-5-methoxyphenyl)-4-chloro-2-nitrobenzamide?
The canonical SMILES for N-(2-butoxy-5-methoxyphenyl)-4-chloro-2-nitrobenzamide is CCCCOc1ccc(OC)cc1NC(=O)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-(2-butoxy-5-methoxyphenyl)-4-chloro-2-nitrobenzamide?
The InChIKey is NEKPTGSFELLCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O5/c1-3-4-9-26-17-8-6-13(25-2)11-15(17)20-18(22)14-7-5-12(19)10-16(14)21(23)24/h5-8,10-11H,3-4,9H2,1-2H3,(H,20,22).
What are the key properties of N-(2-butoxy-5-methoxyphenyl)-4-chloro-2-nitrobenzamide?
N-(2-butoxy-5-methoxyphenyl)-4-chloro-2-nitrobenzamide has a molecular weight of 378.81 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butoxy-5-methoxyphenyl)-4-chloro-2-nitrobenzamide is sourced from PubChem (CID 35366721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).