[2-(4-fluorophenyl)-2-oxoethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate

C25H18FNO5 — CID 40988751

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O)c1ccc(F)cc1
InChIInChI=1S/C25H18FNO5/c26-19-9-6-17(7-10-19)22(28)15-32-25(31)18-8-11-20-21(14-18)24(30)27(23(20)29)13-12-16-4-2-1-3-5-16/h1-11,14H,12-13,15H2
InChIKeyPDEFMUAIUUKNFK-UHFFFAOYSA-N
MW431.42 g/mol
LogP3.70
Rot. Bonds7

About [2-(4-fluorophenyl)-2-oxoethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate

[2-(4-fluorophenyl)-2-oxoethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate (PubChem CID 40988751) has the molecular formula C25H18FNO5 and a molecular weight of 431.42 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate
PubChem CID40988751
Molecular FormulaC25H18FNO5
Molecular Weight431.42 g/mol
Exact Mass431.12
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O)c1ccc(F)cc1
InChIInChI=1S/C25H18FNO5/c26-19-9-6-17(7-10-19)22(28)15-32-25(31)18-8-11-20-21(14-18)24(30)27(23(20)29)13-12-16-4-2-1-3-5-16/h1-11,14H,12-13,15H2
InChIKeyPDEFMUAIUUKNFK-UHFFFAOYSA-N
XLogP3.70
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 53.70
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

2-oxopropyl 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate
CID 2484796
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate
CID 1188298
propan-2-yl 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate
CID 27000100
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate
CID 2494846
benzyl 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 7359783
[2-(4-fluorophenyl)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 9363316
[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16510664
[2-(methylamino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 31198481
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate
CID 55418390
phenacyl 1,3-dioxoisoindole-5-carboxylate
CID 23766609
phenacyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1035034
ethyl 2-[[1,3-dioxo-2-(2-phenylethyl)isoindole-5-carbonyl]amino]pyridine-4-carboxylate
CID 108755465

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate (CID 40988751) is [2-(4-fluorophenyl)-2-oxoethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate is O=C(COC(=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O)c1ccc(F)cc1.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate?
The InChIKey is PDEFMUAIUUKNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FNO5/c26-19-9-6-17(7-10-19)22(28)15-32-25(31)18-8-11-20-21(14-18)24(30)27(23(20)29)13-12-16-4-2-1-3-5-16/h1-11,14H,12-13,15H2.
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate?
[2-(4-fluorophenyl)-2-oxoethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate has a molecular weight of 431.42 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate is sourced from PubChem (CID 40988751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).