[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

C20H19Cl3N2O5 — CID 27803967

IUPAC[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCC(C)(C)OC(=O)Nc1cccc(C(=O)OCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)c1
InChIInChI=1S/C20H19Cl3N2O5/c1-20(2,3)30-19(28)24-13-6-4-5-11(7-13)18(27)29-10-16(26)25-17-14(22)8-12(21)9-15(17)23/h4-9H,10H2,1-3H3,(H,24,28)(H,25,26)
InChIKeyDKYWIDDUJOOZHX-UHFFFAOYSA-N
MW473.74 g/mol
LogP5.79
Rot. Bonds5

About [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (PubChem CID 27803967) has the molecular formula C20H19Cl3N2O5 and a molecular weight of 473.74 g/mol. Its IUPAC name is [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
PubChem CID27803967
Molecular FormulaC20H19Cl3N2O5
Molecular Weight473.74 g/mol
Exact Mass472.04
IUPAC Name[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCC(C)(C)OC(=O)Nc1cccc(C(=O)OCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)c1
InChIInChI=1S/C20H19Cl3N2O5/c1-20(2,3)30-19(28)24-13-6-4-5-11(7-13)18(27)29-10-16(26)25-17-14(22)8-12(21)9-15(17)23/h4-9H,10H2,1-3H3,(H,24,28)(H,25,26)
InChIKeyDKYWIDDUJOOZHX-UHFFFAOYSA-N
XLogP5.79
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.74
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate with MolForge

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Related Compounds

[2-(3-chloroanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520717
[2-(3-acetylanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520707
[2-(4-acetamidoanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 27803985
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520885
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520728
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8521030
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8529481
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 27804161
[2-(4-acetamidophenyl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520958
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8529157
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2638255
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] pyridine-4-carboxylate
CID 2347807

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The IUPAC name of [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (CID 27803967) is [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.
What is the SMILES notation for [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The canonical SMILES for [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is CC(C)(C)OC(=O)Nc1cccc(C(=O)OCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)c1.
What is the InChIKey of [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The InChIKey is DKYWIDDUJOOZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl3N2O5/c1-20(2,3)30-19(28)24-13-6-4-5-11(7-13)18(27)29-10-16(26)25-17-14(22)8-12(21)9-15(17)23/h4-9H,10H2,1-3H3,(H,24,28)(H,25,26).
What are the key properties of [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate has a molecular weight of 473.74 g/mol, XLogP of 5.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is sourced from PubChem (CID 27803967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).