[2-(3,4-difluorophenyl)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate

C23H13F2NO5 — CID 2599848

IUPAC[2-(3,4-difluorophenyl)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
SMILESO=C(COC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1)c1ccc(F)c(F)c1
InChIInChI=1S/C23H13F2NO5/c24-18-9-8-13(11-19(18)25)20(27)12-31-23(30)14-4-3-5-15(10-14)26-21(28)16-6-1-2-7-17(16)22(26)29/h1-11H,12H2
InChIKeyRARCIUGDTWSOQN-UHFFFAOYSA-N
MW421.36 g/mol
LogP3.81
Rot. Bonds5

About [2-(3,4-difluorophenyl)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate

[2-(3,4-difluorophenyl)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate (PubChem CID 2599848) has the molecular formula C23H13F2NO5 and a molecular weight of 421.36 g/mol. Its IUPAC name is [2-(3,4-difluorophenyl)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate.

Molecular Properties

Compound Name[2-(3,4-difluorophenyl)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
PubChem CID2599848
Molecular FormulaC23H13F2NO5
Molecular Weight421.36 g/mol
Exact Mass421.08
IUPAC Name[2-(3,4-difluorophenyl)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
SMILESO=C(COC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1)c1ccc(F)c(F)c1
InChIInChI=1S/C23H13F2NO5/c24-18-9-8-13(11-19(18)25)20(27)12-31-23(30)14-4-3-5-15(10-14)26-21(28)16-6-1-2-7-17(16)22(26)29/h1-11H,12H2
InChIKeyRARCIUGDTWSOQN-UHFFFAOYSA-N
XLogP3.81
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.36
LogP ≤ 53.81
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-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 46814187
[2-(4-chlorophenyl)-2-oxoethyl] 2-[3-[2-(4-chlorophenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126188950
[4-[2-[3-(1,3-dioxoisoindol-2-yl)benzoyl]oxyacetyl]phenyl] 3,4-dichlorobenzoate
CID 19646054
[2-(3,4-difluorophenyl)-2-oxoethyl] 3-(tetrazol-1-yl)benzoate
CID 30431324
[2-(4-methoxyphenyl)-2-oxoethyl] 2-(3-acetylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1216669
[2-(2,5-dichloroanilino)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 42964807
2-[3-(2-bromoacetyl)phenyl]isoindole-1,3-dione
CID 20552173
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[3-[2-(2,5-dimethylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 23963966
[2-(3,4-difluorophenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748000
[2-(2-fluorophenyl)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204779
[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 2540577
[2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 3-[4-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]benzoate
CID 126183539

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluorophenyl)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate?
The IUPAC name of [2-(3,4-difluorophenyl)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate (CID 2599848) is [2-(3,4-difluorophenyl)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate.
What is the SMILES notation for [2-(3,4-difluorophenyl)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate?
The canonical SMILES for [2-(3,4-difluorophenyl)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate is O=C(COC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1)c1ccc(F)c(F)c1.
What is the InChIKey of [2-(3,4-difluorophenyl)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate?
The InChIKey is RARCIUGDTWSOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13F2NO5/c24-18-9-8-13(11-19(18)25)20(27)12-31-23(30)14-4-3-5-15(10-14)26-21(28)16-6-1-2-7-17(16)22(26)29/h1-11H,12H2.
What are the key properties of [2-(3,4-difluorophenyl)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate?
[2-(3,4-difluorophenyl)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate has a molecular weight of 421.36 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluorophenyl)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate is sourced from PubChem (CID 2599848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).