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

C18H11FN2O7 — CID 1323143

IUPAC[2-(4-fluorophenyl)-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)cc1
InChIInChI=1S/C18H11FN2O7/c19-11-6-4-10(5-7-11)14(22)9-28-15(23)8-20-17(24)12-2-1-3-13(21(26)27)16(12)18(20)25/h1-7H,8-9H2
InChIKeyQDWOWMILDAYUDS-UHFFFAOYSA-N
MW386.29 g/mol
LogP1.76
Rot. Bonds6

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

[2-(4-fluorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate (PubChem CID 1323143) has the molecular formula C18H11FN2O7 and a molecular weight of 386.29 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
PubChem CID1323143
Molecular FormulaC18H11FN2O7
Molecular Weight386.29 g/mol
Exact Mass386.06
IUPAC Name[2-(4-fluorophenyl)-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)cc1
InChIInChI=1S/C18H11FN2O7/c19-11-6-4-10(5-7-11)14(22)9-28-15(23)8-20-17(24)12-2-1-3-13(21(26)27)16(12)18(20)25/h1-7H,8-9H2
InChIKeyQDWOWMILDAYUDS-UHFFFAOYSA-N
XLogP1.76
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.29
LogP ≤ 51.76
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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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate (CID 1323143) is [2-(4-fluorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for [2-(4-fluorophenyl)-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)cc1.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is QDWOWMILDAYUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11FN2O7/c19-11-6-4-10(5-7-11)14(22)9-28-15(23)8-20-17(24)12-2-1-3-13(21(26)27)16(12)18(20)25/h1-7H,8-9H2.
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
[2-(4-fluorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 386.29 g/mol, XLogP of 1.76, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 1323143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).