[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] benzoate

C16H13Cl2NO3 — CID 2516751

IUPAC[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] benzoate
SMILESC[C@H](OC(=O)c1ccccc1)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H13Cl2NO3/c1-10(22-16(21)11-5-3-2-4-6-11)15(20)19-14-8-7-12(17)9-13(14)18/h2-10H,1H3,(H,19,20)/t10-/m0/s1
InChIKeyLQMVTAIOCFLTHL-JTQLQIEISA-N
MW338.19 g/mol
LogP4.18
Rot. Bonds4

About [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] benzoate

[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] benzoate (PubChem CID 2516751) has the molecular formula C16H13Cl2NO3 and a molecular weight of 338.19 g/mol. Its IUPAC name is [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] benzoate.

Molecular Properties

Compound Name[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] benzoate
PubChem CID2516751
Molecular FormulaC16H13Cl2NO3
Molecular Weight338.19 g/mol
Exact Mass337.03
IUPAC Name[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] benzoate
SMILESC[C@H](OC(=O)c1ccccc1)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H13Cl2NO3/c1-10(22-16(21)11-5-3-2-4-6-11)15(20)19-14-8-7-12(17)9-13(14)18/h2-10H,1H3,(H,19,20)/t10-/m0/s1
InChIKeyLQMVTAIOCFLTHL-JTQLQIEISA-N
XLogP4.18
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.19
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 51478032
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 2437550
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate
CID 2527012
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] benzoate
CID 17419639
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7768392
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 2605664
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017356
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 51468533
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 55391508
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] furan-2-carboxylate
CID 2386762
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 4266823
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7774223

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] benzoate?
The IUPAC name of [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] benzoate (CID 2516751) is [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] benzoate.
What is the SMILES notation for [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] benzoate?
The canonical SMILES for [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] benzoate is C[C@H](OC(=O)c1ccccc1)C(=O)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] benzoate?
The InChIKey is LQMVTAIOCFLTHL-JTQLQIEISA-N. The full InChI is InChI=1S/C16H13Cl2NO3/c1-10(22-16(21)11-5-3-2-4-6-11)15(20)19-14-8-7-12(17)9-13(14)18/h2-10H,1H3,(H,19,20)/t10-/m0/s1.
What are the key properties of [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] benzoate?
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] benzoate has a molecular weight of 338.19 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] benzoate is sourced from PubChem (CID 2516751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).