[2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate

C22H19FN2O6 — CID 46819418

IUPAC[2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
SMILESCC(=O)Nc1ccc(C(=O)COC(=O)c2ccc(CN3C(=O)CCC3=O)cc2)c(F)c1
InChIInChI=1S/C22H19FN2O6/c1-13(26)24-16-6-7-17(18(23)10-16)19(27)12-31-22(30)15-4-2-14(3-5-15)11-25-20(28)8-9-21(25)29/h2-7,10H,8-9,11-12H2,1H3,(H,24,26)
InChIKeyJKBLVOPVDKYCAM-UHFFFAOYSA-N
MW426.40 g/mol
LogP2.47
Rot. Bonds7

About [2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate

[2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate (PubChem CID 46819418) has the molecular formula C22H19FN2O6 and a molecular weight of 426.40 g/mol. Its IUPAC name is [2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate.

Molecular Properties

Compound Name[2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
PubChem CID46819418
Molecular FormulaC22H19FN2O6
Molecular Weight426.40 g/mol
Exact Mass426.12
IUPAC Name[2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
SMILESCC(=O)Nc1ccc(C(=O)COC(=O)c2ccc(CN3C(=O)CCC3=O)cc2)c(F)c1
InChIInChI=1S/C22H19FN2O6/c1-13(26)24-16-6-7-17(18(23)10-16)19(27)12-31-22(30)15-4-2-14(3-5-15)11-25-20(28)8-9-21(25)29/h2-7,10H,8-9,11-12H2,1H3,(H,24,26)
InChIKeyJKBLVOPVDKYCAM-UHFFFAOYSA-N
XLogP2.47
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-difluorophenyl)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzamide
CID 17498612
[2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
CID 8653025
(2-amino-2-oxoethyl) 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 32939173
methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]-2-fluorobenzoate
CID 113254616
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 27703682
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 32960371
[2-(3,4-difluoroanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204329
[2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 9460457
[2-(3,4-difluoroanilino)-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 35165518
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 18202917
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 27703647
methyl 4-[(2,6-dioxopiperidin-1-yl)methyl]-2-fluorobenzoate
CID 106698803

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate?
The IUPAC name of [2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate (CID 46819418) is [2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate.
What is the SMILES notation for [2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate?
The canonical SMILES for [2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate is CC(=O)Nc1ccc(C(=O)COC(=O)c2ccc(CN3C(=O)CCC3=O)cc2)c(F)c1.
What is the InChIKey of [2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate?
The InChIKey is JKBLVOPVDKYCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O6/c1-13(26)24-16-6-7-17(18(23)10-16)19(27)12-31-22(30)15-4-2-14(3-5-15)11-25-20(28)8-9-21(25)29/h2-7,10H,8-9,11-12H2,1H3,(H,24,26).
What are the key properties of [2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate?
[2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate has a molecular weight of 426.40 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate is sourced from PubChem (CID 46819418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).