[(2R)-1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 2,4-dimethylbenzoate

C18H16Cl3NO3 — CID 8647316

IUPAC[(2R)-1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 2,4-dimethylbenzoate
SMILESCc1ccc(C(=O)O[C@H](C)C(=O)Nc2c(Cl)cc(Cl)cc2Cl)c(C)c1
InChIInChI=1S/C18H16Cl3NO3/c1-9-4-5-13(10(2)6-9)18(24)25-11(3)17(23)22-16-14(20)7-12(19)8-15(16)21/h4-8,11H,1-3H3,(H,22,23)/t11-/m1/s1
InChIKeyBKGLNDJLMLVRRU-LLVKDONJSA-N
MW400.69 g/mol
LogP5.45
Rot. Bonds4

About [(2R)-1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 2,4-dimethylbenzoate

[(2R)-1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 2,4-dimethylbenzoate (PubChem CID 8647316) has the molecular formula C18H16Cl3NO3 and a molecular weight of 400.69 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 2,4-dimethylbenzoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 2,4-dimethylbenzoate
PubChem CID8647316
Molecular FormulaC18H16Cl3NO3
Molecular Weight400.69 g/mol
Exact Mass399.02
IUPAC Name[(2R)-1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 2,4-dimethylbenzoate
SMILESCc1ccc(C(=O)O[C@H](C)C(=O)Nc2c(Cl)cc(Cl)cc2Cl)c(C)c1
InChIInChI=1S/C18H16Cl3NO3/c1-9-4-5-13(10(2)6-9)18(24)25-11(3)17(23)22-16-14(20)7-12(19)8-15(16)21/h4-8,11H,1-3H3,(H,22,23)/t11-/m1/s1
InChIKeyBKGLNDJLMLVRRU-LLVKDONJSA-N
XLogP5.45
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.69
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(2R)-1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 2,4-dimethylbenzoate with MolForge

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Related Compounds

[(2R)-1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 2-hydroxybenzoate
CID 7797906
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 7373079
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 7796082
[1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 2-chloro-5-methylsulfanylbenzoate
CID 42968560
[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 55416913
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-chloro-4-fluorobenzoate
CID 2570271
[(2S)-1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 4-(hydroxymethyl)benzoate
CID 8524874
[(2S)-1-(2-chloro-4,6-dimethylanilino)-1-oxopropan-2-yl] 3-hydroxy-4-methylbenzoate
CID 35676111
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 8664574
[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-methylbenzoate
CID 5101564
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8549996
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7568149

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 2,4-dimethylbenzoate?
The IUPAC name of [(2R)-1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 2,4-dimethylbenzoate (CID 8647316) is [(2R)-1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 2,4-dimethylbenzoate.
What is the SMILES notation for [(2R)-1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 2,4-dimethylbenzoate?
The canonical SMILES for [(2R)-1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 2,4-dimethylbenzoate is Cc1ccc(C(=O)O[C@H](C)C(=O)Nc2c(Cl)cc(Cl)cc2Cl)c(C)c1.
What is the InChIKey of [(2R)-1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 2,4-dimethylbenzoate?
The InChIKey is BKGLNDJLMLVRRU-LLVKDONJSA-N. The full InChI is InChI=1S/C18H16Cl3NO3/c1-9-4-5-13(10(2)6-9)18(24)25-11(3)17(23)22-16-14(20)7-12(19)8-15(16)21/h4-8,11H,1-3H3,(H,22,23)/t11-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 2,4-dimethylbenzoate?
[(2R)-1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 2,4-dimethylbenzoate has a molecular weight of 400.69 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 2,4-dimethylbenzoate is sourced from PubChem (CID 8647316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).