[2-(4-acetylanilino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate

C17H14Cl2N2O4 — CID 2620514

IUPAC[2-(4-acetylanilino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
SMILESCC(=O)c1ccc(NC(=O)COC(=O)c2cc(Cl)cc(Cl)c2N)cc1
InChIInChI=1S/C17H14Cl2N2O4/c1-9(22)10-2-4-12(5-3-10)21-15(23)8-25-17(24)13-6-11(18)7-14(19)16(13)20/h2-7H,8,20H2,1H3,(H,21,23)
InChIKeyYTKOAHBLCCSJAC-UHFFFAOYSA-N
MW381.22 g/mol
LogP3.57
Rot. Bonds5

About [2-(4-acetylanilino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate

[2-(4-acetylanilino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate (PubChem CID 2620514) has the molecular formula C17H14Cl2N2O4 and a molecular weight of 381.22 g/mol. Its IUPAC name is [2-(4-acetylanilino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate.

Molecular Properties

Compound Name[2-(4-acetylanilino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
PubChem CID2620514
Molecular FormulaC17H14Cl2N2O4
Molecular Weight381.22 g/mol
Exact Mass380.03
IUPAC Name[2-(4-acetylanilino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
SMILESCC(=O)c1ccc(NC(=O)COC(=O)c2cc(Cl)cc(Cl)c2N)cc1
InChIInChI=1S/C17H14Cl2N2O4/c1-9(22)10-2-4-12(5-3-10)21-15(23)8-25-17(24)13-6-11(18)7-14(19)16(13)20/h2-7H,8,20H2,1H3,(H,21,23)
InChIKeyYTKOAHBLCCSJAC-UHFFFAOYSA-N
XLogP3.57
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.22
LogP ≤ 53.57
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-acetamidophenyl)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 7754563
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 7864829
[2-(4-acetylanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648305
[2-(4-acetamidoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864627
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 2620423
[2-(4-methylanilino)-2-oxoethyl] 2,4-dichlorobenzoate
CID 2715251
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864589
[2-(butylamino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 2620389
[2-(4-ethylanilino)-2-oxoethyl] 2,4-dichlorobenzoate
CID 7863033
4-O-[2-(3,5-dichloroanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7296675
[2-(4-acetylanilino)-2-oxoethyl] 4-fluorobenzoate
CID 2628003
[2-(4-acetylanilino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 2485001

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetylanilino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate?
The IUPAC name of [2-(4-acetylanilino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate (CID 2620514) is [2-(4-acetylanilino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate.
What is the SMILES notation for [2-(4-acetylanilino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate?
The canonical SMILES for [2-(4-acetylanilino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate is CC(=O)c1ccc(NC(=O)COC(=O)c2cc(Cl)cc(Cl)c2N)cc1.
What is the InChIKey of [2-(4-acetylanilino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate?
The InChIKey is YTKOAHBLCCSJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2O4/c1-9(22)10-2-4-12(5-3-10)21-15(23)8-25-17(24)13-6-11(18)7-14(19)16(13)20/h2-7H,8,20H2,1H3,(H,21,23).
What are the key properties of [2-(4-acetylanilino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate?
[2-(4-acetylanilino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate has a molecular weight of 381.22 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetylanilino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate is sourced from PubChem (CID 2620514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).