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

C18H10F2N2O7 — CID 7183616

IUPAC[2-(3,4-difluorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
SMILESO=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)OCC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C18H10F2N2O7/c19-11-5-4-9(6-12(11)20)14(23)8-29-15(24)7-21-17(25)10-2-1-3-13(22(27)28)16(10)18(21)26/h1-6H,7-8H2
InChIKeyBILLTUOMSJPPAR-UHFFFAOYSA-N
MW404.28 g/mol
LogP1.90
Rot. Bonds6

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

[2-(3,4-difluorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate (PubChem CID 7183616) has the molecular formula C18H10F2N2O7 and a molecular weight of 404.28 g/mol. Its IUPAC name is [2-(3,4-difluorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name[2-(3,4-difluorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
PubChem CID7183616
Molecular FormulaC18H10F2N2O7
Molecular Weight404.28 g/mol
Exact Mass404.05
IUPAC Name[2-(3,4-difluorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
SMILESO=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)OCC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C18H10F2N2O7/c19-11-5-4-9(6-12(11)20)14(23)8-29-15(24)7-21-17(25)10-2-1-3-13(22(27)28)16(10)18(21)26/h1-6H,7-8H2
InChIKeyBILLTUOMSJPPAR-UHFFFAOYSA-N
XLogP1.90
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.28
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

phenacyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3996140
[2-(4-bromophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3950849
(2-amino-2-oxoethyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3364933
[2-(2-chlorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 1295643
(2-oxo-2-thiophen-2-ylethyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 7183677
[4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]phenyl] furan-2-carboxylate
CID 19646158
[2-(4-bromophenyl)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 3551788
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 2488540
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 2588033
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 2587613
(3-nitrophenyl)methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 5033322
[2-oxo-2-(prop-2-enylamino)ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3910768

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of [2-(3,4-difluorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate (CID 7183616) is [2-(3,4-difluorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for [2-(3,4-difluorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for [2-(3,4-difluorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate is O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)OCC(=O)c1ccc(F)c(F)c1.
What is the InChIKey of [2-(3,4-difluorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is BILLTUOMSJPPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F2N2O7/c19-11-5-4-9(6-12(11)20)14(23)8-29-15(24)7-21-17(25)10-2-1-3-13(22(27)28)16(10)18(21)26/h1-6H,7-8H2.
What are the key properties of [2-(3,4-difluorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 404.28 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 7183616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).