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

C20H17Cl3N2O4 — CID 46792748

IUPAC[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 4-(cyclopropanecarbonylamino)benzoate
SMILESCC(OC(=O)c1ccc(NC(=O)C2CC2)cc1)C(=O)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C20H17Cl3N2O4/c1-10(18(26)25-17-9-15(22)14(21)8-16(17)23)29-20(28)12-4-6-13(7-5-12)24-19(27)11-2-3-11/h4-11H,2-3H2,1H3,(H,24,27)(H,25,26)
InChIKeyZWAKGRSCDQBNRE-UHFFFAOYSA-N
MW455.73 g/mol
LogP5.18
Rot. Bonds6

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

[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 4-(cyclopropanecarbonylamino)benzoate (PubChem CID 46792748) has the molecular formula C20H17Cl3N2O4 and a molecular weight of 455.73 g/mol. Its IUPAC name is [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 4-(cyclopropanecarbonylamino)benzoate.

Molecular Properties

Compound Name[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 4-(cyclopropanecarbonylamino)benzoate
PubChem CID46792748
Molecular FormulaC20H17Cl3N2O4
Molecular Weight455.73 g/mol
Exact Mass454.03
IUPAC Name[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 4-(cyclopropanecarbonylamino)benzoate
SMILESCC(OC(=O)c1ccc(NC(=O)C2CC2)cc1)C(=O)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C20H17Cl3N2O4/c1-10(18(26)25-17-9-15(22)14(21)8-16(17)23)29-20(28)12-4-6-13(7-5-12)24-19(27)11-2-3-11/h4-11H,2-3H2,1H3,(H,24,27)(H,25,26)
InChIKeyZWAKGRSCDQBNRE-UHFFFAOYSA-N
XLogP5.18
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.73
LogP ≤ 55.18
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

[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 3-(cyclopropylsulfamoyl)benzoate
CID 46809147
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate
CID 2527012
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-hydroxybenzoate
CID 3501692
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate
CID 27343027
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 51478032
[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 17483187
[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 4-(cyclopropanecarbonylamino)benzoate
CID 42986216
N-[4-(2-methoxypropanoylamino)phenyl]cyclopropanecarboxamide
CID 112685719
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 8569644
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 4-(cyclopropanecarbonylamino)benzoate
CID 46792749
[(2S)-1-(3,4-dichloroanilino)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 1342583
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-propan-2-ylbenzoate
CID 7969054

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 4-(cyclopropanecarbonylamino)benzoate?
The IUPAC name of [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 4-(cyclopropanecarbonylamino)benzoate (CID 46792748) is [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 4-(cyclopropanecarbonylamino)benzoate.
What is the SMILES notation for [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 4-(cyclopropanecarbonylamino)benzoate?
The canonical SMILES for [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 4-(cyclopropanecarbonylamino)benzoate is CC(OC(=O)c1ccc(NC(=O)C2CC2)cc1)C(=O)Nc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 4-(cyclopropanecarbonylamino)benzoate?
The InChIKey is ZWAKGRSCDQBNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl3N2O4/c1-10(18(26)25-17-9-15(22)14(21)8-16(17)23)29-20(28)12-4-6-13(7-5-12)24-19(27)11-2-3-11/h4-11H,2-3H2,1H3,(H,24,27)(H,25,26).
What are the key properties of [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 4-(cyclopropanecarbonylamino)benzoate?
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 4-(cyclopropanecarbonylamino)benzoate has a molecular weight of 455.73 g/mol, XLogP of 5.18, 6 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] 4-(cyclopropanecarbonylamino)benzoate is sourced from PubChem (CID 46792748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).