[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-hydroxybenzoate

C16H12Cl3NO4 — CID 3501692

IUPAC[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-hydroxybenzoate
SMILESCC(OC(=O)c1ccccc1O)C(=O)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C16H12Cl3NO4/c1-8(24-16(23)9-4-2-3-5-14(9)21)15(22)20-13-7-11(18)10(17)6-12(13)19/h2-8,21H,1H3,(H,20,22)
InChIKeyKGCMWXNQCXPFCF-UHFFFAOYSA-N
MW388.63 g/mol
LogP4.54
Rot. Bonds4

About [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-hydroxybenzoate

[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-hydroxybenzoate (PubChem CID 3501692) has the molecular formula C16H12Cl3NO4 and a molecular weight of 388.63 g/mol. Its IUPAC name is [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-hydroxybenzoate.

Molecular Properties

Compound Name[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-hydroxybenzoate
PubChem CID3501692
Molecular FormulaC16H12Cl3NO4
Molecular Weight388.63 g/mol
Exact Mass386.98
IUPAC Name[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-hydroxybenzoate
SMILESCC(OC(=O)c1ccccc1O)C(=O)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C16H12Cl3NO4/c1-8(24-16(23)9-4-2-3-5-14(9)21)15(22)20-13-7-11(18)10(17)6-12(13)19/h2-8,21H,1H3,(H,20,22)
InChIKeyKGCMWXNQCXPFCF-UHFFFAOYSA-N
XLogP4.54
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.63
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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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-hydroxybenzoate
CID 7484464
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 2627789
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-fluoro-5-sulfamoylbenzoate
CID 46793128
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-hydroxybenzoate
CID 7484915
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate
CID 40651403
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 16518323
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
CID 7771423
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
CID 7771425
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 40812442
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-iodobenzoate
CID 16521739
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-chlorobenzoate
CID 7477035

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-hydroxybenzoate?
The IUPAC name of [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-hydroxybenzoate (CID 3501692) is [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-hydroxybenzoate.
What is the SMILES notation for [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-hydroxybenzoate?
The canonical SMILES for [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-hydroxybenzoate is CC(OC(=O)c1ccccc1O)C(=O)Nc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-hydroxybenzoate?
The InChIKey is KGCMWXNQCXPFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl3NO4/c1-8(24-16(23)9-4-2-3-5-14(9)21)15(22)20-13-7-11(18)10(17)6-12(13)19/h2-8,21H,1H3,(H,20,22).
What are the key properties of [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-hydroxybenzoate?
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-hydroxybenzoate has a molecular weight of 388.63 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-hydroxybenzoate is sourced from PubChem (CID 3501692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).