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

C17H14Cl2N2O4 — CID 7754563

IUPAC[2-(4-acetamidophenyl)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
SMILESCC(=O)Nc1ccc(C(=O)COC(=O)c2cc(Cl)cc(Cl)c2N)cc1
InChIInChI=1S/C17H14Cl2N2O4/c1-9(22)21-12-4-2-10(3-5-12)15(23)8-25-17(24)13-6-11(18)7-14(19)16(13)20/h2-7H,8,20H2,1H3,(H,21,22)
InChIKeyHCKZUDWOKUMEJB-UHFFFAOYSA-N
MW381.22 g/mol
LogP3.57
Rot. Bonds5

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

[2-(4-acetamidophenyl)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate (PubChem CID 7754563) has the molecular formula C17H14Cl2N2O4 and a molecular weight of 381.22 g/mol. Its IUPAC name is [2-(4-acetamidophenyl)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate.

Molecular Properties

Compound Name[2-(4-acetamidophenyl)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
PubChem CID7754563
Molecular FormulaC17H14Cl2N2O4
Molecular Weight381.22 g/mol
Exact Mass380.03
IUPAC Name[2-(4-acetamidophenyl)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
SMILESCC(=O)Nc1ccc(C(=O)COC(=O)c2cc(Cl)cc(Cl)c2N)cc1
InChIInChI=1S/C17H14Cl2N2O4/c1-9(22)21-12-4-2-10(3-5-12)15(23)8-25-17(24)13-6-11(18)7-14(19)16(13)20/h2-7H,8,20H2,1H3,(H,21,22)
InChIKeyHCKZUDWOKUMEJB-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-acetylanilino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 2620514
[2-(4-acetamidophenyl)-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
CID 8650177
[2-(2,4-dimethylphenyl)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 7864776
[2-(4-acetamidophenyl)-2-oxoethyl] 3,5-dichloro-4-methoxybenzoate
CID 9125757
[2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 2,4-dichlorobenzoate
CID 9487871
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate
CID 7864673
[2-(4-acetamidophenyl)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 7567867
[2-(4-acetamidophenyl)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 8789495
[2-(2,5-diethylphenyl)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 7864701
[2-(4-acetamidophenyl)-2-oxoethyl] 3,4-dimethylbenzoate
CID 8708822
ethyl 2-amino-3,5-dichlorobenzoate
CID 15087809
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 7864829

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetamidophenyl)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate?
The IUPAC name of [2-(4-acetamidophenyl)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate (CID 7754563) is [2-(4-acetamidophenyl)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate.
What is the SMILES notation for [2-(4-acetamidophenyl)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate?
The canonical SMILES for [2-(4-acetamidophenyl)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate is CC(=O)Nc1ccc(C(=O)COC(=O)c2cc(Cl)cc(Cl)c2N)cc1.
What is the InChIKey of [2-(4-acetamidophenyl)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate?
The InChIKey is HCKZUDWOKUMEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2O4/c1-9(22)21-12-4-2-10(3-5-12)15(23)8-25-17(24)13-6-11(18)7-14(19)16(13)20/h2-7H,8,20H2,1H3,(H,21,22).
What are the key properties of [2-(4-acetamidophenyl)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate?
[2-(4-acetamidophenyl)-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-acetamidophenyl)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate is sourced from PubChem (CID 7754563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).