ethyl 4-[(3S)-3-[(4-chlorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]benzoate

C20H18ClNO4 — CID 1302728

IUPACethyl 4-[(3S)-3-[(4-chlorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C[C@H](Cc3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C20H18ClNO4/c1-2-26-20(25)14-5-9-17(10-6-14)22-18(23)12-15(19(22)24)11-13-3-7-16(21)8-4-13/h3-10,15H,2,11-12H2,1H3/t15-/m0/s1
InChIKeyAELMKFJXIXCVBR-HNNXBMFYSA-N
MW371.82 g/mol
LogP3.64
Rot. Bonds5

About ethyl 4-[(3S)-3-[(4-chlorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]benzoate

ethyl 4-[(3S)-3-[(4-chlorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 1302728) has the molecular formula C20H18ClNO4 and a molecular weight of 371.82 g/mol. Its IUPAC name is ethyl 4-[(3S)-3-[(4-chlorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3S)-3-[(4-chlorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID1302728
Molecular FormulaC20H18ClNO4
Molecular Weight371.82 g/mol
Exact Mass371.09
IUPAC Nameethyl 4-[(3S)-3-[(4-chlorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C[C@H](Cc3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C20H18ClNO4/c1-2-26-20(25)14-5-9-17(10-6-14)22-18(23)12-15(19(22)24)11-13-3-7-16(21)8-4-13/h3-10,15H,2,11-12H2,1H3/t15-/m0/s1
InChIKeyAELMKFJXIXCVBR-HNNXBMFYSA-N
XLogP3.64
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(3-benzyl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 3709959
3-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
CID 2868769
ethyl 4-[(3R)-3-[4-[2-(4-chlorophenyl)ethyl]piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 41284746
(3S)-3-[(4-chlorophenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione
CID 1262979
3-[(4-chlorophenyl)methyl]-1-(4-phenylphenyl)pyrrolidine-2,5-dione
CID 3133545
3-[(4-chlorophenyl)methyl]-1-pyridin-4-ylpyrrolidine-2,5-dione
CID 2956902
ethyl 5-[(2,5-dioxo-1-phenylpyrrolidin-3-yl)methyl]pyridine-3-carboxylate
CID 110457899
ethyl 4-[(4-chlorophenyl)methyl]benzoate
CID 11414671
1-(4-ethoxyphenyl)-3-[(4-methylphenyl)methyl]pyrrolidine-2,5-dione
CID 2865163
ethyl 4-[3-[[2-(4-chlorophenyl)acetyl]-(furan-2-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23743770
ethyl 4-[3-[[2-(4-chlorophenyl)acetyl]-(thiophen-2-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23970966
methyl 4-[3-[(4-chlorophenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 2937003

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3S)-3-[(4-chlorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[(3S)-3-[(4-chlorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 1302728) is ethyl 4-[(3S)-3-[(4-chlorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[(3S)-3-[(4-chlorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[(3S)-3-[(4-chlorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)C[C@H](Cc3ccc(Cl)cc3)C2=O)cc1.
What is the InChIKey of ethyl 4-[(3S)-3-[(4-chlorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is AELMKFJXIXCVBR-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H18ClNO4/c1-2-26-20(25)14-5-9-17(10-6-14)22-18(23)12-15(19(22)24)11-13-3-7-16(21)8-4-13/h3-10,15H,2,11-12H2,1H3/t15-/m0/s1.
What are the key properties of ethyl 4-[(3S)-3-[(4-chlorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]benzoate?
ethyl 4-[(3S)-3-[(4-chlorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 371.82 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3S)-3-[(4-chlorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 1302728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).