[2-(3-acetylanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate

C17H12Cl3NO4 — CID 2339779

IUPAC[2-(3-acetylanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate
SMILESCC(=O)c1cccc(NC(=O)COC(=O)c2c(Cl)ccc(Cl)c2Cl)c1
InChIInChI=1S/C17H12Cl3NO4/c1-9(22)10-3-2-4-11(7-10)21-14(23)8-25-17(24)15-12(18)5-6-13(19)16(15)20/h2-7H,8H2,1H3,(H,21,23)
InChIKeyZTNFYEILXRXMHV-UHFFFAOYSA-N
MW400.65 g/mol
LogP4.64
Rot. Bonds5

About [2-(3-acetylanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate

[2-(3-acetylanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate (PubChem CID 2339779) has the molecular formula C17H12Cl3NO4 and a molecular weight of 400.65 g/mol. Its IUPAC name is [2-(3-acetylanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate.

Molecular Properties

Compound Name[2-(3-acetylanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate
PubChem CID2339779
Molecular FormulaC17H12Cl3NO4
Molecular Weight400.65 g/mol
Exact Mass398.98
IUPAC Name[2-(3-acetylanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate
SMILESCC(=O)c1cccc(NC(=O)COC(=O)c2c(Cl)ccc(Cl)c2Cl)c1
InChIInChI=1S/C17H12Cl3NO4/c1-9(22)10-3-2-4-11(7-10)21-14(23)8-25-17(24)15-12(18)5-6-13(19)16(15)20/h2-7H,8H2,1H3,(H,21,23)
InChIKeyZTNFYEILXRXMHV-UHFFFAOYSA-N
XLogP4.64
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.65
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[2-(3-acetylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582150
[2-(3-nitroanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate
CID 18288310
[2-(3-acetylanilino)-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 7950588
[2-(3-acetamidoanilino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 7820358
[2-(4-acetamidoanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582447
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate
CID 2397397
[2-(3-bromoanilino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 7723782
(2-anilino-2-oxoethyl) 3-acetylbenzoate
CID 46860675
[2-(3-acetylanilino)-2-oxoethyl] propanoate
CID 7851353
[2-(3-acetylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2538231
[2-(3-acetamidoanilino)-2-oxoethyl] 2,5-dichlorobenzoate
CID 7722951
[2-(3-acetylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2416445

Frequently Asked Questions

What is the IUPAC name of [2-(3-acetylanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate?
The IUPAC name of [2-(3-acetylanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate (CID 2339779) is [2-(3-acetylanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate.
What is the SMILES notation for [2-(3-acetylanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate?
The canonical SMILES for [2-(3-acetylanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate is CC(=O)c1cccc(NC(=O)COC(=O)c2c(Cl)ccc(Cl)c2Cl)c1.
What is the InChIKey of [2-(3-acetylanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate?
The InChIKey is ZTNFYEILXRXMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl3NO4/c1-9(22)10-3-2-4-11(7-10)21-14(23)8-25-17(24)15-12(18)5-6-13(19)16(15)20/h2-7H,8H2,1H3,(H,21,23).
What are the key properties of [2-(3-acetylanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate?
[2-(3-acetylanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate has a molecular weight of 400.65 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-acetylanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate is sourced from PubChem (CID 2339779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).