N-[3-[(2,4-dichlorobenzoyl)amino]phenyl]-4-ethoxy-3-nitrobenzamide

C22H17Cl2N3O5 — CID 1095405

IUPACN-[3-[(2,4-dichlorobenzoyl)amino]phenyl]-4-ethoxy-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(Cl)cc3Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H17Cl2N3O5/c1-2-32-20-9-6-13(10-19(20)27(30)31)21(28)25-15-4-3-5-16(12-15)26-22(29)17-8-7-14(23)11-18(17)24/h3-12H,2H2,1H3,(H,25,28)(H,26,29)
InChIKeyVMQVNFZDQZWDCU-UHFFFAOYSA-N
MW474.30 g/mol
LogP5.80
Rot. Bonds7

About N-[3-[(2,4-dichlorobenzoyl)amino]phenyl]-4-ethoxy-3-nitrobenzamide

N-[3-[(2,4-dichlorobenzoyl)amino]phenyl]-4-ethoxy-3-nitrobenzamide (PubChem CID 1095405) has the molecular formula C22H17Cl2N3O5 and a molecular weight of 474.30 g/mol. Its IUPAC name is N-[3-[(2,4-dichlorobenzoyl)amino]phenyl]-4-ethoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[(2,4-dichlorobenzoyl)amino]phenyl]-4-ethoxy-3-nitrobenzamide
PubChem CID1095405
Molecular FormulaC22H17Cl2N3O5
Molecular Weight474.30 g/mol
Exact Mass473.05
IUPAC NameN-[3-[(2,4-dichlorobenzoyl)amino]phenyl]-4-ethoxy-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(Cl)cc3Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H17Cl2N3O5/c1-2-32-20-9-6-13(10-19(20)27(30)31)21(28)25-15-4-3-5-16(12-15)26-22(29)17-8-7-14(23)11-18(17)24/h3-12H,2H2,1H3,(H,25,28)(H,26,29)
InChIKeyVMQVNFZDQZWDCU-UHFFFAOYSA-N
XLogP5.80
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.30
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-difluorophenyl)-4-ethoxy-3-nitrobenzamide
CID 9392336
N-(3,4-diethoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 1265698
4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-[3-[(2-methoxyacetyl)amino]phenyl]benzamide
CID 55566996
5-chloro-N-(4-ethoxy-3-methoxyphenyl)-2-nitrobenzamide
CID 8530810
4-butoxy-N-(3,4-dichlorophenyl)-3-nitrobenzamide
CID 118878011
4-ethoxy-N-[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]-3-nitrobenzamide
CID 55735554
N-[[3-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-4-methoxy-3-nitrobenzamide
CID 5034747
2,4-dichloro-N-(5-chloro-2-ethoxyphenyl)benzamide
CID 4779142
4-ethoxy-N-(6-methylpyridin-1-ium-2-yl)-3-nitrobenzamide
CID 5171483
ethyl 3-[(2,4-dichlorobenzoyl)amino]benzoate
CID 769408
N'-benzoyl-4-ethoxy-3-nitrobenzohydrazide
CID 9391903
4-chloro-N-[3-[(2-methylbenzoyl)amino]phenyl]-3-nitrobenzamide
CID 1365570

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2,4-dichlorobenzoyl)amino]phenyl]-4-ethoxy-3-nitrobenzamide?
The IUPAC name of N-[3-[(2,4-dichlorobenzoyl)amino]phenyl]-4-ethoxy-3-nitrobenzamide (CID 1095405) is N-[3-[(2,4-dichlorobenzoyl)amino]phenyl]-4-ethoxy-3-nitrobenzamide.
What is the SMILES notation for N-[3-[(2,4-dichlorobenzoyl)amino]phenyl]-4-ethoxy-3-nitrobenzamide?
The canonical SMILES for N-[3-[(2,4-dichlorobenzoyl)amino]phenyl]-4-ethoxy-3-nitrobenzamide is CCOc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(Cl)cc3Cl)c2)cc1[N+](=O)[O-].
What is the InChIKey of N-[3-[(2,4-dichlorobenzoyl)amino]phenyl]-4-ethoxy-3-nitrobenzamide?
The InChIKey is VMQVNFZDQZWDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N3O5/c1-2-32-20-9-6-13(10-19(20)27(30)31)21(28)25-15-4-3-5-16(12-15)26-22(29)17-8-7-14(23)11-18(17)24/h3-12H,2H2,1H3,(H,25,28)(H,26,29).
What are the key properties of N-[3-[(2,4-dichlorobenzoyl)amino]phenyl]-4-ethoxy-3-nitrobenzamide?
N-[3-[(2,4-dichlorobenzoyl)amino]phenyl]-4-ethoxy-3-nitrobenzamide has a molecular weight of 474.30 g/mol, XLogP of 5.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2,4-dichlorobenzoyl)amino]phenyl]-4-ethoxy-3-nitrobenzamide is sourced from PubChem (CID 1095405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).