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

C22H14Cl2N2O6 — CID 1338668

IUPAC[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]benzoate
SMILESO=C(COC(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C22H14Cl2N2O6/c23-16-6-1-13(2-7-16)21(28)25-17-8-3-14(4-9-17)22(29)32-12-20(27)15-5-10-18(24)19(11-15)26(30)31/h1-11H,12H2,(H,25,28)
InChIKeyYTMNJLOCXOSJKT-UHFFFAOYSA-N
MW473.27 g/mol
LogP5.19
Rot. Bonds7

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

[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]benzoate (PubChem CID 1338668) has the molecular formula C22H14Cl2N2O6 and a molecular weight of 473.27 g/mol. Its IUPAC name is [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]benzoate.

Molecular Properties

Compound Name[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]benzoate
PubChem CID1338668
Molecular FormulaC22H14Cl2N2O6
Molecular Weight473.27 g/mol
Exact Mass472.02
IUPAC Name[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]benzoate
SMILESO=C(COC(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C22H14Cl2N2O6/c23-16-6-1-13(2-7-16)21(28)25-17-8-3-14(4-9-17)22(29)32-12-20(27)15-5-10-18(24)19(11-15)26(30)31/h1-11H,12H2,(H,25,28)
InChIKeyYTMNJLOCXOSJKT-UHFFFAOYSA-N
XLogP5.19
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.27
LogP ≤ 55.19
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-methylbenzoyl)amino]benzoate
CID 1339104
4-chloro-N-[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3385281
[2-(4-nitrophenyl)-2-oxoethyl] 4-[(2,4-dichlorobenzoyl)amino]benzoate
CID 1216559
[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-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7471099
4-(chloromethyl)-N-(4-chloro-3-nitrophenyl)benzamide
CID 43346941
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-4-chloro-3-nitrobenzamide
CID 17111352
[2-(4-benzamidophenyl)-2-oxoethyl] 4-nitrobenzoate
CID 5209942
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7471123

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]benzoate?
The IUPAC name of [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]benzoate (CID 1338668) is [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]benzoate.
What is the SMILES notation for [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]benzoate?
The canonical SMILES for [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]benzoate is O=C(COC(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]benzoate?
The InChIKey is YTMNJLOCXOSJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2N2O6/c23-16-6-1-13(2-7-16)21(28)25-17-8-3-14(4-9-17)22(29)32-12-20(27)15-5-10-18(24)19(11-15)26(30)31/h1-11H,12H2,(H,25,28).
What are the key properties of [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]benzoate?
[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]benzoate has a molecular weight of 473.27 g/mol, XLogP of 5.19, 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-chlorobenzoyl)amino]benzoate is sourced from PubChem (CID 1338668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).