[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 4-[(4-methylbenzoyl)amino]benzoate

C23H17ClN2O6 — CID 1339104

IUPAC[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 4-[(4-methylbenzoyl)amino]benzoate
SMILESCc1ccc(C(=O)Nc2ccc(C(=O)OCC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)cc1
InChIInChI=1S/C23H17ClN2O6/c1-14-2-4-15(5-3-14)22(28)25-18-9-6-16(7-10-18)23(29)32-13-21(27)17-8-11-19(24)20(12-17)26(30)31/h2-12H,13H2,1H3,(H,25,28)
InChIKeyWNGNCYKGYKTOGM-UHFFFAOYSA-N
MW452.85 g/mol
LogP4.85
Rot. Bonds7

About [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 4-[(4-methylbenzoyl)amino]benzoate

[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 4-[(4-methylbenzoyl)amino]benzoate (PubChem CID 1339104) has the molecular formula C23H17ClN2O6 and a molecular weight of 452.85 g/mol. Its IUPAC name is [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 4-[(4-methylbenzoyl)amino]benzoate.

Molecular Properties

Compound Name[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 4-[(4-methylbenzoyl)amino]benzoate
PubChem CID1339104
Molecular FormulaC23H17ClN2O6
Molecular Weight452.85 g/mol
Exact Mass452.08
IUPAC Name[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 4-[(4-methylbenzoyl)amino]benzoate
SMILESCc1ccc(C(=O)Nc2ccc(C(=O)OCC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)cc1
InChIInChI=1S/C23H17ClN2O6/c1-14-2-4-15(5-3-14)22(28)25-18-9-6-16(7-10-18)23(29)32-13-21(27)17-8-11-19(24)20(12-17)26(30)31/h2-12H,13H2,1H3,(H,25,28)
InChIKeyWNGNCYKGYKTOGM-UHFFFAOYSA-N
XLogP4.85
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.85
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]benzoate
CID 1338668
4-chloro-N-[4-(4-methylphenoxy)phenyl]-3-nitrobenzamide
CID 2119680
4-chloro-N-[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3385281
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-4-chloro-3-nitrobenzamide
CID 17111352
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7471099
ethyl 4-[(4-amino-3-nitrobenzoyl)amino]benzoate
CID 8885571
[2-(4-fluorophenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2714915
[2-(3-nitrophenyl)-2-oxoethyl] 4-[[5-[2-(4-chloro-3-nitrophenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate
CID 19645357
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-chloro-3-nitrobenzoate
CID 7768132
4-chloro-N-[4-[[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]methyl]phenyl]-3-nitrobenzamide
CID 3385354
[2-oxo-2-(4-propylphenyl)ethyl] 4-chloro-3-nitrobenzoate
CID 7764857
4-(chloromethyl)-N-(4-chloro-3-nitrophenyl)benzamide
CID 43346941

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 4-[(4-methylbenzoyl)amino]benzoate?
The IUPAC name of [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 4-[(4-methylbenzoyl)amino]benzoate (CID 1339104) is [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 4-[(4-methylbenzoyl)amino]benzoate.
What is the SMILES notation for [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 4-[(4-methylbenzoyl)amino]benzoate?
The canonical SMILES for [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 4-[(4-methylbenzoyl)amino]benzoate is Cc1ccc(C(=O)Nc2ccc(C(=O)OCC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)cc1.
What is the InChIKey of [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 4-[(4-methylbenzoyl)amino]benzoate?
The InChIKey is WNGNCYKGYKTOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN2O6/c1-14-2-4-15(5-3-14)22(28)25-18-9-6-16(7-10-18)23(29)32-13-21(27)17-8-11-19(24)20(12-17)26(30)31/h2-12H,13H2,1H3,(H,25,28).
What are the key properties of [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 4-[(4-methylbenzoyl)amino]benzoate?
[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 4-[(4-methylbenzoyl)amino]benzoate has a molecular weight of 452.85 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 4-[(4-methylbenzoyl)amino]benzoate is sourced from PubChem (CID 1339104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).