[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate

C16H13Cl3N2O3 — CID 5003205

IUPAC[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
SMILESCC(OC(=O)c1ccc(Cl)cc1N)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H13Cl3N2O3/c1-8(15(22)21-14-5-3-9(17)6-12(14)19)24-16(23)11-4-2-10(18)7-13(11)20/h2-8H,20H2,1H3,(H,21,22)
InChIKeyQGZYFVMTOXDFBU-UHFFFAOYSA-N
MW387.65 g/mol
LogP4.41
Rot. Bonds4

About [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate

[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate (PubChem CID 5003205) has the molecular formula C16H13Cl3N2O3 and a molecular weight of 387.65 g/mol. Its IUPAC name is [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate.

Molecular Properties

Compound Name[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
PubChem CID5003205
Molecular FormulaC16H13Cl3N2O3
Molecular Weight387.65 g/mol
Exact Mass386.00
IUPAC Name[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
SMILESCC(OC(=O)c1ccc(Cl)cc1N)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H13Cl3N2O3/c1-8(15(22)21-14-5-3-9(17)6-12(14)19)24-16(23)11-4-2-10(18)7-13(11)20/h2-8H,20H2,1H3,(H,21,22)
InChIKeyQGZYFVMTOXDFBU-UHFFFAOYSA-N
XLogP4.41
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.65
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 7864474
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 7508960
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 51478032
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 7864414
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 42984974
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 8602840
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] benzoate
CID 2516751
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 7835026
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 2437550
[1-(butan-2-ylamino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 60718359
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate
CID 2527012
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
CID 4572506

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate?
The IUPAC name of [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate (CID 5003205) is [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate.
What is the SMILES notation for [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate?
The canonical SMILES for [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate is CC(OC(=O)c1ccc(Cl)cc1N)C(=O)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate?
The InChIKey is QGZYFVMTOXDFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl3N2O3/c1-8(15(22)21-14-5-3-9(17)6-12(14)19)24-16(23)11-4-2-10(18)7-13(11)20/h2-8H,20H2,1H3,(H,21,22).
What are the key properties of [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate?
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate has a molecular weight of 387.65 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate is sourced from PubChem (CID 5003205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).