[2-(3-chloroanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

C20H21ClN2O5 — CID 8520717

IUPAC[2-(3-chloroanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCC(C)(C)OC(=O)Nc1cccc(C(=O)OCC(=O)Nc2cccc(Cl)c2)c1
InChIInChI=1S/C20H21ClN2O5/c1-20(2,3)28-19(26)23-15-8-4-6-13(10-15)18(25)27-12-17(24)22-16-9-5-7-14(21)11-16/h4-11H,12H2,1-3H3,(H,22,24)(H,23,26)
InChIKeyOSCMUFVVMZOPJD-UHFFFAOYSA-N
MW404.85 g/mol
LogP4.48
Rot. Bonds5

About [2-(3-chloroanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

[2-(3-chloroanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (PubChem CID 8520717) has the molecular formula C20H21ClN2O5 and a molecular weight of 404.85 g/mol. Its IUPAC name is [2-(3-chloroanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.

Molecular Properties

Compound Name[2-(3-chloroanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
PubChem CID8520717
Molecular FormulaC20H21ClN2O5
Molecular Weight404.85 g/mol
Exact Mass404.11
IUPAC Name[2-(3-chloroanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCC(C)(C)OC(=O)Nc1cccc(C(=O)OCC(=O)Nc2cccc(Cl)c2)c1
InChIInChI=1S/C20H21ClN2O5/c1-20(2,3)28-19(26)23-15-8-4-6-13(10-15)18(25)27-12-17(24)22-16-9-5-7-14(21)11-16/h4-11H,12H2,1-3H3,(H,22,24)(H,23,26)
InChIKeyOSCMUFVVMZOPJD-UHFFFAOYSA-N
XLogP4.48
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-(3-chloroanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate with MolForge

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Related Compounds

[2-(3-acetylanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520707
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 27803967
[2-(4-acetamidoanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 27803985
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520728
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 27804161
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8521030
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520885
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8529157
[2-(4-acetamidophenyl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520958
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8529481
[2-(3-chloroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386505
[2-(3-chloroanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 7491904

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloroanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The IUPAC name of [2-(3-chloroanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (CID 8520717) is [2-(3-chloroanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.
What is the SMILES notation for [2-(3-chloroanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The canonical SMILES for [2-(3-chloroanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is CC(C)(C)OC(=O)Nc1cccc(C(=O)OCC(=O)Nc2cccc(Cl)c2)c1.
What is the InChIKey of [2-(3-chloroanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The InChIKey is OSCMUFVVMZOPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O5/c1-20(2,3)28-19(26)23-15-8-4-6-13(10-15)18(25)27-12-17(24)22-16-9-5-7-14(21)11-16/h4-11H,12H2,1-3H3,(H,22,24)(H,23,26).
What are the key properties of [2-(3-chloroanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
[2-(3-chloroanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate has a molecular weight of 404.85 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloroanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is sourced from PubChem (CID 8520717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).