2-chloro-N-[3-(4-chloro-2-methylphenoxy)propyl]-4-nitrobenzamide

C17H16Cl2N2O4 — CID 60578430

IUPAC2-chloro-N-[3-(4-chloro-2-methylphenoxy)propyl]-4-nitrobenzamide
SMILESCc1cc(Cl)ccc1OCCCNC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H16Cl2N2O4/c1-11-9-12(18)3-6-16(11)25-8-2-7-20-17(22)14-5-4-13(21(23)24)10-15(14)19/h3-6,9-10H,2,7-8H2,1H3,(H,20,22)
InChIKeyLZZBNLXWVALKQE-UHFFFAOYSA-N
MW383.23 g/mol
LogP4.41
Rot. Bonds7

About 2-chloro-N-[3-(4-chloro-2-methylphenoxy)propyl]-4-nitrobenzamide

2-chloro-N-[3-(4-chloro-2-methylphenoxy)propyl]-4-nitrobenzamide (PubChem CID 60578430) has the molecular formula C17H16Cl2N2O4 and a molecular weight of 383.23 g/mol. Its IUPAC name is 2-chloro-N-[3-(4-chloro-2-methylphenoxy)propyl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[3-(4-chloro-2-methylphenoxy)propyl]-4-nitrobenzamide
PubChem CID60578430
Molecular FormulaC17H16Cl2N2O4
Molecular Weight383.23 g/mol
Exact Mass382.05
IUPAC Name2-chloro-N-[3-(4-chloro-2-methylphenoxy)propyl]-4-nitrobenzamide
SMILESCc1cc(Cl)ccc1OCCCNC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H16Cl2N2O4/c1-11-9-12(18)3-6-16(11)25-8-2-7-20-17(22)14-5-4-13(21(23)24)10-15(14)19/h3-6,9-10H,2,7-8H2,1H3,(H,20,22)
InChIKeyLZZBNLXWVALKQE-UHFFFAOYSA-N
XLogP4.41
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.23
LogP ≤ 54.41
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-[3-(2,4-dichlorophenoxy)propyl]-2-methyl-5-nitrobenzamide
CID 60599919
4-chloro-N-[3-(4-chloro-2-methylphenoxy)propyl]-2-nitrobenzamide
CID 60578491
2-chloro-4-nitro-N-[3-(2,3,5-trimethylphenoxy)propyl]benzamide
CID 8529071
N-(3-aminopropyl)-2-chloro-4-nitrobenzamide;hydrochloride
CID 119405869
2-chloro-N-[3-(3,4-dimethoxyphenyl)propyl]-4-nitrobenzamide
CID 48586122
2-chloro-N-(6-hydroxyhexyl)-4-nitrobenzamide
CID 103919226
2-chloro-N-[2-(methylamino)ethyl]-4-nitrobenzamide
CID 119501030
2-chloro-N-(4-hydroxypentyl)-4-nitrobenzamide
CID 107300065
3,6-dichloro-N-[3-(4-chloro-2-methylphenoxy)propyl]pyridine-2-carboxamide
CID 60578580
2-chloro-N-[3-(2-methoxyethylamino)-3-oxopropyl]-4-nitrobenzamide
CID 51092469
2-chloro-N-(3,3-dimethylbutyl)-4-nitrobenzamide
CID 34710035
2-chloro-N-(3-methylbutyl)-4-nitrobenzamide
CID 874406

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-(4-chloro-2-methylphenoxy)propyl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[3-(4-chloro-2-methylphenoxy)propyl]-4-nitrobenzamide (CID 60578430) is 2-chloro-N-[3-(4-chloro-2-methylphenoxy)propyl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[3-(4-chloro-2-methylphenoxy)propyl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[3-(4-chloro-2-methylphenoxy)propyl]-4-nitrobenzamide is Cc1cc(Cl)ccc1OCCCNC(=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-N-[3-(4-chloro-2-methylphenoxy)propyl]-4-nitrobenzamide?
The InChIKey is LZZBNLXWVALKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2O4/c1-11-9-12(18)3-6-16(11)25-8-2-7-20-17(22)14-5-4-13(21(23)24)10-15(14)19/h3-6,9-10H,2,7-8H2,1H3,(H,20,22).
What are the key properties of 2-chloro-N-[3-(4-chloro-2-methylphenoxy)propyl]-4-nitrobenzamide?
2-chloro-N-[3-(4-chloro-2-methylphenoxy)propyl]-4-nitrobenzamide has a molecular weight of 383.23 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-(4-chloro-2-methylphenoxy)propyl]-4-nitrobenzamide is sourced from PubChem (CID 60578430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).