[1-(2-chloroanilino)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate

C16H11Cl4NO3 — CID 46617014

IUPAC[1-(2-chloroanilino)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate
SMILESCC(OC(=O)c1c(Cl)ccc(Cl)c1Cl)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C16H11Cl4NO3/c1-8(15(22)21-12-5-3-2-4-9(12)17)24-16(23)13-10(18)6-7-11(19)14(13)20/h2-8H,1H3,(H,21,22)
InChIKeyIVRFKNLZXXCVON-UHFFFAOYSA-N
MW407.08 g/mol
LogP5.48
Rot. Bonds4

About [1-(2-chloroanilino)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate

[1-(2-chloroanilino)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate (PubChem CID 46617014) has the molecular formula C16H11Cl4NO3 and a molecular weight of 407.08 g/mol. Its IUPAC name is [1-(2-chloroanilino)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate.

Molecular Properties

Compound Name[1-(2-chloroanilino)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate
PubChem CID46617014
Molecular FormulaC16H11Cl4NO3
Molecular Weight407.08 g/mol
Exact Mass404.95
IUPAC Name[1-(2-chloroanilino)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate
SMILESCC(OC(=O)c1c(Cl)ccc(Cl)c1Cl)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C16H11Cl4NO3/c1-8(15(22)21-12-5-3-2-4-9(12)17)24-16(23)13-10(18)6-7-11(19)14(13)20/h2-8H,1H3,(H,21,22)
InChIKeyIVRFKNLZXXCVON-UHFFFAOYSA-N
XLogP5.48
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.08
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-(2-chloroanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 4613868
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate
CID 7170432
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 41197855
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,6-dichlorobenzoate
CID 2488888
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,6-dichlorobenzoate
CID 2488890
[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 4249585
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-aminobenzoate
CID 95325839
[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-aminobenzoate
CID 23887959
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate
CID 27343027
[(2R)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
CID 7820596
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 8739005
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate
CID 23887938

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloroanilino)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate?
The IUPAC name of [1-(2-chloroanilino)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate (CID 46617014) is [1-(2-chloroanilino)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate.
What is the SMILES notation for [1-(2-chloroanilino)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate?
The canonical SMILES for [1-(2-chloroanilino)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate is CC(OC(=O)c1c(Cl)ccc(Cl)c1Cl)C(=O)Nc1ccccc1Cl.
What is the InChIKey of [1-(2-chloroanilino)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate?
The InChIKey is IVRFKNLZXXCVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl4NO3/c1-8(15(22)21-12-5-3-2-4-9(12)17)24-16(23)13-10(18)6-7-11(19)14(13)20/h2-8H,1H3,(H,21,22).
What are the key properties of [1-(2-chloroanilino)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate?
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate has a molecular weight of 407.08 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloroanilino)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate is sourced from PubChem (CID 46617014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).