[(2S)-1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 4-(hydroxymethyl)benzoate

C17H14Cl3NO4 — CID 8524874

IUPAC[(2S)-1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 4-(hydroxymethyl)benzoate
SMILESC[C@H](OC(=O)c1ccc(CO)cc1)C(=O)Nc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C17H14Cl3NO4/c1-9(25-17(24)11-4-2-10(8-22)3-5-11)16(23)21-15-13(19)6-12(18)7-14(15)20/h2-7,9,22H,8H2,1H3,(H,21,23)/t9-/m0/s1
InChIKeyBJTPMTNYVIIQAY-VIFPVBQESA-N
MW402.66 g/mol
LogP4.32
Rot. Bonds5

About [(2S)-1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 4-(hydroxymethyl)benzoate

[(2S)-1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 4-(hydroxymethyl)benzoate (PubChem CID 8524874) has the molecular formula C17H14Cl3NO4 and a molecular weight of 402.66 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 4-(hydroxymethyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 4-(hydroxymethyl)benzoate
PubChem CID8524874
Molecular FormulaC17H14Cl3NO4
Molecular Weight402.66 g/mol
Exact Mass401.00
IUPAC Name[(2S)-1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 4-(hydroxymethyl)benzoate
SMILESC[C@H](OC(=O)c1ccc(CO)cc1)C(=O)Nc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C17H14Cl3NO4/c1-9(25-17(24)11-4-2-10(8-22)3-5-11)16(23)21-15-13(19)6-12(18)7-14(15)20/h2-7,9,22H,8H2,1H3,(H,21,23)/t9-/m0/s1
InChIKeyBJTPMTNYVIIQAY-VIFPVBQESA-N
XLogP4.32
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.66
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(hydroxymethyl)benzoate
CID 2538186
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 51478032
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 8737167
[(2R)-1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 2,4-dimethylbenzoate
CID 8647316
[(2R)-1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 2-hydroxybenzoate
CID 7797906
[1-(carbamoylamino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 3681779
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 7775657
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 46630049
[1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 3-(methylsulfamoyl)benzoate
CID 42968876
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] benzoate
CID 2516751
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3,5-dichlorobenzoate
CID 7796753
[1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 22110181

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 4-(hydroxymethyl)benzoate?
The IUPAC name of [(2S)-1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 4-(hydroxymethyl)benzoate (CID 8524874) is [(2S)-1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 4-(hydroxymethyl)benzoate.
What is the SMILES notation for [(2S)-1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 4-(hydroxymethyl)benzoate?
The canonical SMILES for [(2S)-1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 4-(hydroxymethyl)benzoate is C[C@H](OC(=O)c1ccc(CO)cc1)C(=O)Nc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of [(2S)-1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 4-(hydroxymethyl)benzoate?
The InChIKey is BJTPMTNYVIIQAY-VIFPVBQESA-N. The full InChI is InChI=1S/C17H14Cl3NO4/c1-9(25-17(24)11-4-2-10(8-22)3-5-11)16(23)21-15-13(19)6-12(18)7-14(15)20/h2-7,9,22H,8H2,1H3,(H,21,23)/t9-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 4-(hydroxymethyl)benzoate?
[(2S)-1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 4-(hydroxymethyl)benzoate has a molecular weight of 402.66 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 4-(hydroxymethyl)benzoate is sourced from PubChem (CID 8524874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).