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

C16H12Cl3NO3 — CID 51478032

IUPAC[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
SMILESC[C@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H12Cl3NO3/c1-9(23-16(22)10-2-4-11(17)5-3-10)15(21)20-14-7-6-12(18)8-13(14)19/h2-9H,1H3,(H,20,21)/t9-/m0/s1
InChIKeySZZVAQOTBTXJHN-VIFPVBQESA-N
MW372.64 g/mol
LogP4.83
Rot. Bonds4

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

[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate (PubChem CID 51478032) has the molecular formula C16H12Cl3NO3 and a molecular weight of 372.64 g/mol. Its IUPAC name is [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate.

Molecular Properties

Compound Name[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
PubChem CID51478032
Molecular FormulaC16H12Cl3NO3
Molecular Weight372.64 g/mol
Exact Mass370.99
IUPAC Name[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
SMILESC[C@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H12Cl3NO3/c1-9(23-16(22)10-2-4-11(17)5-3-10)15(21)20-14-7-6-12(18)8-13(14)19/h2-9H,1H3,(H,20,21)/t9-/m0/s1
InChIKeySZZVAQOTBTXJHN-VIFPVBQESA-N
XLogP4.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.64
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] benzoate
CID 2516751
[(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
[(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] 4-(ethylsulfamoyl)benzoate
CID 46793533
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 55391508
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 5003205
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate
CID 8850400
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonylbenzoate
CID 26464649
[(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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate?
The IUPAC name of [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate (CID 51478032) is [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate.
What is the SMILES notation for [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate?
The canonical SMILES for [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate is C[C@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate?
The InChIKey is SZZVAQOTBTXJHN-VIFPVBQESA-N. The full InChI is InChI=1S/C16H12Cl3NO3/c1-9(23-16(22)10-2-4-11(17)5-3-10)15(21)20-14-7-6-12(18)8-13(14)19/h2-9H,1H3,(H,20,21)/t9-/m0/s1.
What are the key properties of [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate?
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate has a molecular weight of 372.64 g/mol, XLogP of 4.83, 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] 4-chlorobenzoate is sourced from PubChem (CID 51478032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).