[2-(4-nitrophenyl)-2-oxoethyl] 3-[(2,4-dichlorobenzoyl)amino]benzoate

C22H14Cl2N2O6 — CID 1106704

IUPAC[2-(4-nitrophenyl)-2-oxoethyl] 3-[(2,4-dichlorobenzoyl)amino]benzoate
SMILESO=C(COC(=O)c1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H14Cl2N2O6/c23-15-6-9-18(19(24)11-15)21(28)25-16-3-1-2-14(10-16)22(29)32-12-20(27)13-4-7-17(8-5-13)26(30)31/h1-11H,12H2,(H,25,28)
InChIKeyLJWOWKQMKCWVAP-UHFFFAOYSA-N
MW473.27 g/mol
LogP5.19
Rot. Bonds7

About [2-(4-nitrophenyl)-2-oxoethyl] 3-[(2,4-dichlorobenzoyl)amino]benzoate

[2-(4-nitrophenyl)-2-oxoethyl] 3-[(2,4-dichlorobenzoyl)amino]benzoate (PubChem CID 1106704) has the molecular formula C22H14Cl2N2O6 and a molecular weight of 473.27 g/mol. Its IUPAC name is [2-(4-nitrophenyl)-2-oxoethyl] 3-[(2,4-dichlorobenzoyl)amino]benzoate.

Molecular Properties

Compound Name[2-(4-nitrophenyl)-2-oxoethyl] 3-[(2,4-dichlorobenzoyl)amino]benzoate
PubChem CID1106704
Molecular FormulaC22H14Cl2N2O6
Molecular Weight473.27 g/mol
Exact Mass472.02
IUPAC Name[2-(4-nitrophenyl)-2-oxoethyl] 3-[(2,4-dichlorobenzoyl)amino]benzoate
SMILESO=C(COC(=O)c1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H14Cl2N2O6/c23-15-6-9-18(19(24)11-15)21(28)25-16-3-1-2-14(10-16)22(29)32-12-20(27)13-4-7-17(8-5-13)26(30)31/h1-11H,12H2,(H,25,28)
InChIKeyLJWOWKQMKCWVAP-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-nitrophenyl)-2-oxoethyl] 4-[(2,4-dichlorobenzoyl)amino]benzoate
CID 1216559
[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-nitrobenzoate
CID 7769380
ethyl 3-[(2,4-dichlorobenzoyl)amino]benzoate
CID 769408
[2-(4-nitrophenyl)-2-oxoethyl] 3-[(2-oxo-1H-quinoline-4-carbonyl)amino]benzoate
CID 1128716
phenacyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 46794880
[2-(4-nitrophenyl)-2-oxoethyl] 3-[3-[2-(4-nitrophenyl)-2-oxoethoxy]carbonylphenyl]benzoate
CID 3094936
[2-(4-chlorophenyl)-2-oxoethyl] 3-[(4-methylbenzoyl)amino]benzoate
CID 126188615
[2-(4-benzamidophenyl)-2-oxoethyl] 4-nitrobenzoate
CID 5209942
propyl 3-[(4-chloro-2-nitrobenzoyl)amino]benzoate
CID 19171818
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 42973277
[2-(3-nitrophenyl)-2-oxoethyl] 3-chlorobenzoate
CID 2899159
2,4-dichloro-N-[3-[C-methyl-N-[(3-nitrobenzoyl)amino]carbonimidoyl]phenyl]benzamide
CID 3591047

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 3-[(2,4-dichlorobenzoyl)amino]benzoate?
The IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 3-[(2,4-dichlorobenzoyl)amino]benzoate (CID 1106704) is [2-(4-nitrophenyl)-2-oxoethyl] 3-[(2,4-dichlorobenzoyl)amino]benzoate.
What is the SMILES notation for [2-(4-nitrophenyl)-2-oxoethyl] 3-[(2,4-dichlorobenzoyl)amino]benzoate?
The canonical SMILES for [2-(4-nitrophenyl)-2-oxoethyl] 3-[(2,4-dichlorobenzoyl)amino]benzoate is O=C(COC(=O)c1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-(4-nitrophenyl)-2-oxoethyl] 3-[(2,4-dichlorobenzoyl)amino]benzoate?
The InChIKey is LJWOWKQMKCWVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2N2O6/c23-15-6-9-18(19(24)11-15)21(28)25-16-3-1-2-14(10-16)22(29)32-12-20(27)13-4-7-17(8-5-13)26(30)31/h1-11H,12H2,(H,25,28).
What are the key properties of [2-(4-nitrophenyl)-2-oxoethyl] 3-[(2,4-dichlorobenzoyl)amino]benzoate?
[2-(4-nitrophenyl)-2-oxoethyl] 3-[(2,4-dichlorobenzoyl)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-nitrophenyl)-2-oxoethyl] 3-[(2,4-dichlorobenzoyl)amino]benzoate is sourced from PubChem (CID 1106704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).