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

C17H16Cl2N2O4 — CID 60578491

IUPAC4-chloro-N-[3-(4-chloro-2-methylphenoxy)propyl]-2-nitrobenzamide
SMILESCc1cc(Cl)ccc1OCCCNC(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16Cl2N2O4/c1-11-9-12(18)4-6-16(11)25-8-2-7-20-17(22)14-5-3-13(19)10-15(14)21(23)24/h3-6,9-10H,2,7-8H2,1H3,(H,20,22)
InChIKeyALFKCSLBONSKKK-UHFFFAOYSA-N
MW383.23 g/mol
LogP4.41
Rot. Bonds7

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

4-chloro-N-[3-(4-chloro-2-methylphenoxy)propyl]-2-nitrobenzamide (PubChem CID 60578491) has the molecular formula C17H16Cl2N2O4 and a molecular weight of 383.23 g/mol. Its IUPAC name is 4-chloro-N-[3-(4-chloro-2-methylphenoxy)propyl]-2-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[3-(4-chloro-2-methylphenoxy)propyl]-2-nitrobenzamide
PubChem CID60578491
Molecular FormulaC17H16Cl2N2O4
Molecular Weight383.23 g/mol
Exact Mass382.05
IUPAC Name4-chloro-N-[3-(4-chloro-2-methylphenoxy)propyl]-2-nitrobenzamide
SMILESCc1cc(Cl)ccc1OCCCNC(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16Cl2N2O4/c1-11-9-12(18)4-6-16(11)25-8-2-7-20-17(22)14-5-3-13(19)10-15(14)21(23)24/h3-6,9-10H,2,7-8H2,1H3,(H,20,22)
InChIKeyALFKCSLBONSKKK-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

2-chloro-N-[3-(4-chloro-2-methylphenoxy)propyl]-4-nitrobenzamide
CID 60578430
N-[3-(2,4-dichlorophenoxy)propyl]-2-methyl-5-nitrobenzamide
CID 60599919
N-(5-bromopentyl)-4-chloro-2-nitrobenzamide
CID 107322126
4-chloro-N-[2-(methylamino)ethyl]-2-nitrobenzamide;hydrochloride
CID 119500583
4-chloro-N-[2-(2,4-dimethylphenoxy)ethyl]-2-fluorobenzamide
CID 8531985
3,6-dichloro-N-[3-(4-chloro-2-methylphenoxy)propyl]pyridine-2-carboxamide
CID 60578580
N-(3-bromo-4-methoxybutyl)-4-chloro-2-nitrobenzamide
CID 106244850
4-chloro-N-[(3-fluoro-4-methylphenyl)methyl]-2-nitrobenzamide
CID 25316318
4-chloro-2-nitro-N-(3-piperidin-1-ylpropyl)benzamide
CID 43020133
4-chloro-N-[2-[(4-hydroxybenzoyl)amino]ethyl]-2-nitrobenzamide
CID 55736753
N-(2-butoxy-5-methoxyphenyl)-4-chloro-2-nitrobenzamide
CID 35366721
5-chloro-N-[3-(2-methylpropoxy)propyl]-2-nitrobenzamide
CID 60667505

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-(4-chloro-2-methylphenoxy)propyl]-2-nitrobenzamide?
The IUPAC name of 4-chloro-N-[3-(4-chloro-2-methylphenoxy)propyl]-2-nitrobenzamide (CID 60578491) is 4-chloro-N-[3-(4-chloro-2-methylphenoxy)propyl]-2-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[3-(4-chloro-2-methylphenoxy)propyl]-2-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[3-(4-chloro-2-methylphenoxy)propyl]-2-nitrobenzamide is Cc1cc(Cl)ccc1OCCCNC(=O)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-N-[3-(4-chloro-2-methylphenoxy)propyl]-2-nitrobenzamide?
The InChIKey is ALFKCSLBONSKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2O4/c1-11-9-12(18)4-6-16(11)25-8-2-7-20-17(22)14-5-3-13(19)10-15(14)21(23)24/h3-6,9-10H,2,7-8H2,1H3,(H,20,22).
What are the key properties of 4-chloro-N-[3-(4-chloro-2-methylphenoxy)propyl]-2-nitrobenzamide?
4-chloro-N-[3-(4-chloro-2-methylphenoxy)propyl]-2-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 4-chloro-N-[3-(4-chloro-2-methylphenoxy)propyl]-2-nitrobenzamide is sourced from PubChem (CID 60578491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).