ethyl 4-[3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate

C24H23FN2O4 — CID 2949949

IUPACethyl 4-[3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CC(N3CC=C(c4ccc(F)cc4)CC3)C2=O)cc1
InChIInChI=1S/C24H23FN2O4/c1-2-31-24(30)18-5-9-20(10-6-18)27-22(28)15-21(23(27)29)26-13-11-17(12-14-26)16-3-7-19(25)8-4-16/h3-11,21H,2,12-15H2,1H3
InChIKeyTVNNZYVGXKYICJ-UHFFFAOYSA-N
MW422.46 g/mol
LogP3.42
Rot. Bonds5

About ethyl 4-[3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate

ethyl 4-[3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 2949949) has the molecular formula C24H23FN2O4 and a molecular weight of 422.46 g/mol. Its IUPAC name is ethyl 4-[3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID2949949
Molecular FormulaC24H23FN2O4
Molecular Weight422.46 g/mol
Exact Mass422.16
IUPAC Nameethyl 4-[3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CC(N3CC=C(c4ccc(F)cc4)CC3)C2=O)cc1
InChIInChI=1S/C24H23FN2O4/c1-2-31-24(30)18-5-9-20(10-6-18)27-22(28)15-21(23(27)29)26-13-11-17(12-14-26)16-3-7-19(25)8-4-16/h3-11,21H,2,12-15H2,1H3
InChIKeyTVNNZYVGXKYICJ-UHFFFAOYSA-N
XLogP3.42
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(3S)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 98054812
ethyl 4-[(3S)-3-[4-(4-fluoroanilino)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 27914302
ethyl 4-(3-morpholin-4-yl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 2877522
ethyl 4-[2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]benzoate
CID 2877201
ethyl 4-[(3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 1388973
ethyl 4-[(3S)-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 1048448
ethyl 4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 43832153
ethyl 1-[1-(4-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 17067496
ethyl 4-[(3R)-3-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 41284744
methyl 4-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 3296748
ethyl 4-[(3R)-3-[4-[2-(4-chlorophenyl)ethyl]piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 41284746
1-(4-fluorophenyl)-3-(4-oxopiperidin-1-yl)pyrrolidine-2,5-dione
CID 3881670

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 2949949) is ethyl 4-[3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)CC(N3CC=C(c4ccc(F)cc4)CC3)C2=O)cc1.
What is the InChIKey of ethyl 4-[3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is TVNNZYVGXKYICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O4/c1-2-31-24(30)18-5-9-20(10-6-18)27-22(28)15-21(23(27)29)26-13-11-17(12-14-26)16-3-7-19(25)8-4-16/h3-11,21H,2,12-15H2,1H3.
What are the key properties of ethyl 4-[3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?
ethyl 4-[3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 422.46 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 2949949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).