[2-(4-chlorophenyl)-2-oxoethyl] 1-(4-butoxyphenyl)-5-oxopyrrolidine-3-carboxylate

C23H24ClNO5 — CID 2924865

IUPAC[2-(4-chlorophenyl)-2-oxoethyl] 1-(4-butoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCCCOc1ccc(N2CC(C(=O)OCC(=O)c3ccc(Cl)cc3)CC2=O)cc1
InChIInChI=1S/C23H24ClNO5/c1-2-3-12-29-20-10-8-19(9-11-20)25-14-17(13-22(25)27)23(28)30-15-21(26)16-4-6-18(24)7-5-16/h4-11,17H,2-3,12-15H2,1H3
InChIKeyIGXJJAKTNCXFPR-UHFFFAOYSA-N
MW429.90 g/mol
LogP4.30
Rot. Bonds9

About [2-(4-chlorophenyl)-2-oxoethyl] 1-(4-butoxyphenyl)-5-oxopyrrolidine-3-carboxylate

[2-(4-chlorophenyl)-2-oxoethyl] 1-(4-butoxyphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 2924865) has the molecular formula C23H24ClNO5 and a molecular weight of 429.90 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] 1-(4-butoxyphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl] 1-(4-butoxyphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID2924865
Molecular FormulaC23H24ClNO5
Molecular Weight429.90 g/mol
Exact Mass429.13
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl] 1-(4-butoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCCCOc1ccc(N2CC(C(=O)OCC(=O)c3ccc(Cl)cc3)CC2=O)cc1
InChIInChI=1S/C23H24ClNO5/c1-2-3-12-29-20-10-8-19(9-11-20)25-14-17(13-22(25)27)23(28)30-15-21(26)16-4-6-18(24)7-5-16/h4-11,17H,2-3,12-15H2,1H3
InChIKeyIGXJJAKTNCXFPR-UHFFFAOYSA-N
XLogP4.30
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.90
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-chlorophenyl)-2-oxoethyl] 5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate
CID 3325491
[2-(4-chlorophenyl)-2-oxoethyl] (3S)-5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate
CID 9498067
[2-(4-chlorophenyl)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1040869
[2-(4-chlorophenyl)-2-oxoethyl] 1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 23824586
[2-(4-methoxyphenyl)-2-oxoethyl] (3R)-5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate
CID 9498076
[2-(4-chlorophenyl)-2-oxoethyl] (3S)-1-naphthalen-2-yl-5-oxopyrrolidine-3-carboxylate
CID 1040862
(3R)-N-(4-butoxyphenyl)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 2253384
[2-(4-methoxyphenyl)-2-oxoethyl] (3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 41137219
N-(4-butoxyphenyl)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 2856431
(3S)-1-(4-butoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 2174533
[2-(4-bromophenyl)-2-oxoethyl] (3S)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate
CID 1102129
[2-(4-bromophenyl)-2-oxoethyl] (3S)-1-[4-[(4-bromophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 126007311

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 1-(4-butoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 1-(4-butoxyphenyl)-5-oxopyrrolidine-3-carboxylate (CID 2924865) is [2-(4-chlorophenyl)-2-oxoethyl] 1-(4-butoxyphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] 1-(4-butoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] 1-(4-butoxyphenyl)-5-oxopyrrolidine-3-carboxylate is CCCCOc1ccc(N2CC(C(=O)OCC(=O)c3ccc(Cl)cc3)CC2=O)cc1.
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] 1-(4-butoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is IGXJJAKTNCXFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClNO5/c1-2-3-12-29-20-10-8-19(9-11-20)25-14-17(13-22(25)27)23(28)30-15-21(26)16-4-6-18(24)7-5-16/h4-11,17H,2-3,12-15H2,1H3.
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] 1-(4-butoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-(4-chlorophenyl)-2-oxoethyl] 1-(4-butoxyphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 429.90 g/mol, XLogP of 4.30, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-2-oxoethyl] 1-(4-butoxyphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 2924865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).