[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate

C16H13Cl2NO3 — CID 2629142

IUPAC[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
SMILESC[C@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C16H13Cl2NO3/c1-10(15(20)19-14-4-2-3-13(18)9-14)22-16(21)11-5-7-12(17)8-6-11/h2-10H,1H3,(H,19,20)/t10-/m0/s1
InChIKeyACLTVMGPYGNMQK-JTQLQIEISA-N
MW338.19 g/mol
LogP4.18
Rot. Bonds4

About [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate

[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate (PubChem CID 2629142) has the molecular formula C16H13Cl2NO3 and a molecular weight of 338.19 g/mol. Its IUPAC name is [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate.

Molecular Properties

Compound Name[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
PubChem CID2629142
Molecular FormulaC16H13Cl2NO3
Molecular Weight338.19 g/mol
Exact Mass337.03
IUPAC Name[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
SMILESC[C@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C16H13Cl2NO3/c1-10(15(20)19-14-4-2-3-13(18)9-14)22-16(21)11-5-7-12(17)8-6-11/h2-10H,1H3,(H,19,20)/t10-/m0/s1
InChIKeyACLTVMGPYGNMQK-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

[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate
CID 7210641
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797230
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 2556451
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 2668604
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 30826417
[1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(1H-imidazol-2-yl)benzoate
CID 23831769
methyl 4-[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]oxybenzoate
CID 7965118
methyl 4-[1-(3-chloroanilino)-1-oxopropan-2-yl]oxybenzoate
CID 78583530
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-phenylbenzoate
CID 7709575
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate
CID 8850405
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(morpholin-4-ium-4-ylmethyl)benzoate
CID 7768557
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate
CID 8545630

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate?
The IUPAC name of [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate (CID 2629142) is [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate.
What is the SMILES notation for [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate?
The canonical SMILES for [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate is C[C@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate?
The InChIKey is ACLTVMGPYGNMQK-JTQLQIEISA-N. The full InChI is InChI=1S/C16H13Cl2NO3/c1-10(15(20)19-14-4-2-3-13(18)9-14)22-16(21)11-5-7-12(17)8-6-11/h2-10H,1H3,(H,19,20)/t10-/m0/s1.
What are the key properties of [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate?
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate 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-(3-chloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate is sourced from PubChem (CID 2629142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).