[2-(4-fluorophenyl)-2-oxoethyl] 4-(2,5-dioxo-3-phenylsulfanylpyrrolidin-1-yl)benzoate

C25H18FNO5S — CID 23095789

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] 4-(2,5-dioxo-3-phenylsulfanylpyrrolidin-1-yl)benzoate
SMILESO=C(COC(=O)c1ccc(N2C(=O)CC(Sc3ccccc3)C2=O)cc1)c1ccc(F)cc1
InChIInChI=1S/C25H18FNO5S/c26-18-10-6-16(7-11-18)21(28)15-32-25(31)17-8-12-19(13-9-17)27-23(29)14-22(24(27)30)33-20-4-2-1-3-5-20/h1-13,22H,14-15H2
InChIKeyOSTQRVGQYPYUAC-UHFFFAOYSA-N
MW463.49 g/mol
LogP4.29
Rot. Bonds7

About [2-(4-fluorophenyl)-2-oxoethyl] 4-(2,5-dioxo-3-phenylsulfanylpyrrolidin-1-yl)benzoate

[2-(4-fluorophenyl)-2-oxoethyl] 4-(2,5-dioxo-3-phenylsulfanylpyrrolidin-1-yl)benzoate (PubChem CID 23095789) has the molecular formula C25H18FNO5S and a molecular weight of 463.49 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] 4-(2,5-dioxo-3-phenylsulfanylpyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] 4-(2,5-dioxo-3-phenylsulfanylpyrrolidin-1-yl)benzoate
PubChem CID23095789
Molecular FormulaC25H18FNO5S
Molecular Weight463.49 g/mol
Exact Mass463.09
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] 4-(2,5-dioxo-3-phenylsulfanylpyrrolidin-1-yl)benzoate
SMILESO=C(COC(=O)c1ccc(N2C(=O)CC(Sc3ccccc3)C2=O)cc1)c1ccc(F)cc1
InChIInChI=1S/C25H18FNO5S/c26-18-10-6-16(7-11-18)21(28)15-32-25(31)17-8-12-19(13-9-17)27-23(29)14-22(24(27)30)33-20-4-2-1-3-5-20/h1-13,22H,14-15H2
InChIKeyOSTQRVGQYPYUAC-UHFFFAOYSA-N
XLogP4.29
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

phenacyl 4-(2,5-dioxo-3-phenylsulfanylpyrrolidin-1-yl)benzoate
CID 22781859
phenacyl 4-[3-(4-chlorophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23097853
[2-(4-chlorophenyl)-2-oxoethyl] 4-[3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23099544
[2-(4-bromophenyl)-2-oxoethyl] 4-[(3S)-3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 99129376
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23100487
(3R)-3-(4-fluorophenyl)sulfanyl-1-phenylpyrrolidine-2,5-dione
CID 774602
[2-(4-fluorophenyl)-2-oxoethyl] 4-[3-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23100397
[2-(4-fluorophenyl)-2-oxoethyl] 4-[3-(4-benzylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21168223
phenacyl 4-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23099981
phenacyl 4-[(3R)-2,5-dioxo-3-(piperidine-1-carbothioylsulfanyl)pyrrolidin-1-yl]benzoate
CID 99129696
2-[1-[4-[2-(3,4-dichlorophenyl)-2-oxoethoxy]carbonylphenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
CID 21170024
[2-(4-fluorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21170598

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 4-(2,5-dioxo-3-phenylsulfanylpyrrolidin-1-yl)benzoate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 4-(2,5-dioxo-3-phenylsulfanylpyrrolidin-1-yl)benzoate (CID 23095789) is [2-(4-fluorophenyl)-2-oxoethyl] 4-(2,5-dioxo-3-phenylsulfanylpyrrolidin-1-yl)benzoate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] 4-(2,5-dioxo-3-phenylsulfanylpyrrolidin-1-yl)benzoate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] 4-(2,5-dioxo-3-phenylsulfanylpyrrolidin-1-yl)benzoate is O=C(COC(=O)c1ccc(N2C(=O)CC(Sc3ccccc3)C2=O)cc1)c1ccc(F)cc1.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] 4-(2,5-dioxo-3-phenylsulfanylpyrrolidin-1-yl)benzoate?
The InChIKey is OSTQRVGQYPYUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FNO5S/c26-18-10-6-16(7-11-18)21(28)15-32-25(31)17-8-12-19(13-9-17)27-23(29)14-22(24(27)30)33-20-4-2-1-3-5-20/h1-13,22H,14-15H2.
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] 4-(2,5-dioxo-3-phenylsulfanylpyrrolidin-1-yl)benzoate?
[2-(4-fluorophenyl)-2-oxoethyl] 4-(2,5-dioxo-3-phenylsulfanylpyrrolidin-1-yl)benzoate has a molecular weight of 463.49 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] 4-(2,5-dioxo-3-phenylsulfanylpyrrolidin-1-yl)benzoate is sourced from PubChem (CID 23095789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).