[2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-aminobenzoyl)amino]benzoate

C22H17ClN2O4 — CID 71462210

IUPAC[2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-aminobenzoyl)amino]benzoate
SMILESNc1cccc(C(=O)Nc2ccc(C(=O)OCC(=O)c3ccc(Cl)cc3)cc2)c1
InChIInChI=1S/C22H17ClN2O4/c23-17-8-4-14(5-9-17)20(26)13-29-22(28)15-6-10-19(11-7-15)25-21(27)16-2-1-3-18(24)12-16/h1-12H,13,24H2,(H,25,27)
InChIKeyHMQMCWVZAOTEDW-UHFFFAOYSA-N
MW408.84 g/mol
LogP4.21
Rot. Bonds6

About [2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-aminobenzoyl)amino]benzoate

[2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-aminobenzoyl)amino]benzoate (PubChem CID 71462210) has the molecular formula C22H17ClN2O4 and a molecular weight of 408.84 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-aminobenzoyl)amino]benzoate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-aminobenzoyl)amino]benzoate
PubChem CID71462210
Molecular FormulaC22H17ClN2O4
Molecular Weight408.84 g/mol
Exact Mass408.09
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-aminobenzoyl)amino]benzoate
SMILESNc1cccc(C(=O)Nc2ccc(C(=O)OCC(=O)c3ccc(Cl)cc3)cc2)c1
InChIInChI=1S/C22H17ClN2O4/c23-17-8-4-14(5-9-17)20(26)13-29-22(28)15-6-10-19(11-7-15)25-21(27)16-2-1-3-18(24)12-16/h1-12H,13,24H2,(H,25,27)
InChIKeyHMQMCWVZAOTEDW-UHFFFAOYSA-N
XLogP4.21
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.84
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[2-(4-chlorophenyl)-2-oxoethyl] 3-[(4-methylbenzoyl)amino]benzoate
CID 126188615
phenacyl 4-[(4-bromobenzoyl)amino]benzoate
CID 2265866
[2-(3-methoxyphenyl)-2-oxoethyl] 3-[(4-chlorobenzoyl)amino]benzoate
CID 1217731
[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]benzoate
CID 1338668
2-methoxyethyl 4-[(3-chlorobenzoyl)amino]benzoate
CID 19169303
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-chlorobenzoate
CID 7797215
4-[4-[2-(4-chlorophenyl)-2-oxoethoxy]carbonylanilino]-4-oxobutanoate
CID 6974741
[2-(4-chlorophenyl)-2-oxoethyl] 3-[(2-phenylacetyl)amino]benzoate
CID 1279664
[2-(4-benzamidophenyl)-2-oxoethyl] 3-(dimethylamino)benzoate
CID 7569925
[2-(4-benzamidophenyl)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 16569415
5-[(3-aminobenzoyl)amino]-2-chlorobenzamide
CID 43707245
phenacyl 4-chloro-2-[(4-chlorobenzoyl)amino]benzoate
CID 2725420

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-aminobenzoyl)amino]benzoate?
The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-aminobenzoyl)amino]benzoate (CID 71462210) is [2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-aminobenzoyl)amino]benzoate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-aminobenzoyl)amino]benzoate?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-aminobenzoyl)amino]benzoate is Nc1cccc(C(=O)Nc2ccc(C(=O)OCC(=O)c3ccc(Cl)cc3)cc2)c1.
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-aminobenzoyl)amino]benzoate?
The InChIKey is HMQMCWVZAOTEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O4/c23-17-8-4-14(5-9-17)20(26)13-29-22(28)15-6-10-19(11-7-15)25-21(27)16-2-1-3-18(24)12-16/h1-12H,13,24H2,(H,25,27).
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-aminobenzoyl)amino]benzoate?
[2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-aminobenzoyl)amino]benzoate has a molecular weight of 408.84 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-aminobenzoyl)amino]benzoate is sourced from PubChem (CID 71462210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).