[2-oxo-2-(pentan-3-ylamino)ethyl] 4-(4-chlorophenyl)-4-oxobutanoate

C17H22ClNO4 — CID 2433422

IUPAC[2-oxo-2-(pentan-3-ylamino)ethyl] 4-(4-chlorophenyl)-4-oxobutanoate
SMILESCCC(CC)NC(=O)COC(=O)CCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H22ClNO4/c1-3-14(4-2)19-16(21)11-23-17(22)10-9-15(20)12-5-7-13(18)8-6-12/h5-8,14H,3-4,9-11H2,1-2H3,(H,19,21)
InChIKeyWIDGNSYVIVEFFP-UHFFFAOYSA-N
MW339.82 g/mol
LogP3.15
Rot. Bonds9

About [2-oxo-2-(pentan-3-ylamino)ethyl] 4-(4-chlorophenyl)-4-oxobutanoate

[2-oxo-2-(pentan-3-ylamino)ethyl] 4-(4-chlorophenyl)-4-oxobutanoate (PubChem CID 2433422) has the molecular formula C17H22ClNO4 and a molecular weight of 339.82 g/mol. Its IUPAC name is [2-oxo-2-(pentan-3-ylamino)ethyl] 4-(4-chlorophenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-oxo-2-(pentan-3-ylamino)ethyl] 4-(4-chlorophenyl)-4-oxobutanoate
PubChem CID2433422
Molecular FormulaC17H22ClNO4
Molecular Weight339.82 g/mol
Exact Mass339.12
IUPAC Name[2-oxo-2-(pentan-3-ylamino)ethyl] 4-(4-chlorophenyl)-4-oxobutanoate
SMILESCCC(CC)NC(=O)COC(=O)CCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H22ClNO4/c1-3-14(4-2)19-16(21)11-23-17(22)10-9-15(20)12-5-7-13(18)8-6-12/h5-8,14H,3-4,9-11H2,1-2H3,(H,19,21)
InChIKeyWIDGNSYVIVEFFP-UHFFFAOYSA-N
XLogP3.15
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pentan-3-ylamino)ethyl] 4-(4-chlorophenyl)-4-oxobutanoate?
The IUPAC name of [2-oxo-2-(pentan-3-ylamino)ethyl] 4-(4-chlorophenyl)-4-oxobutanoate (CID 2433422) is [2-oxo-2-(pentan-3-ylamino)ethyl] 4-(4-chlorophenyl)-4-oxobutanoate.
What is the SMILES notation for [2-oxo-2-(pentan-3-ylamino)ethyl] 4-(4-chlorophenyl)-4-oxobutanoate?
The canonical SMILES for [2-oxo-2-(pentan-3-ylamino)ethyl] 4-(4-chlorophenyl)-4-oxobutanoate is CCC(CC)NC(=O)COC(=O)CCC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-oxo-2-(pentan-3-ylamino)ethyl] 4-(4-chlorophenyl)-4-oxobutanoate?
The InChIKey is WIDGNSYVIVEFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO4/c1-3-14(4-2)19-16(21)11-23-17(22)10-9-15(20)12-5-7-13(18)8-6-12/h5-8,14H,3-4,9-11H2,1-2H3,(H,19,21).
What are the key properties of [2-oxo-2-(pentan-3-ylamino)ethyl] 4-(4-chlorophenyl)-4-oxobutanoate?
[2-oxo-2-(pentan-3-ylamino)ethyl] 4-(4-chlorophenyl)-4-oxobutanoate has a molecular weight of 339.82 g/mol, XLogP of 3.15, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(pentan-3-ylamino)ethyl] 4-(4-chlorophenyl)-4-oxobutanoate is sourced from PubChem (CID 2433422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).