[2-(2,5-difluorophenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate

C18H17F2NO5 — CID 55321772

IUPAC[2-(2,5-difluorophenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
SMILESO=C(CN1C(=O)C2CCCCC2C1=O)OCC(=O)c1cc(F)ccc1F
InChIInChI=1S/C18H17F2NO5/c19-10-5-6-14(20)13(7-10)15(22)9-26-16(23)8-21-17(24)11-3-1-2-4-12(11)18(21)25/h5-7,11-12H,1-4,8-9H2
InChIKeyDPPOKLOGGAJQIR-UHFFFAOYSA-N
MW365.33 g/mol
LogP1.87
Rot. Bonds5

About [2-(2,5-difluorophenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate

[2-(2,5-difluorophenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate (PubChem CID 55321772) has the molecular formula C18H17F2NO5 and a molecular weight of 365.33 g/mol. Its IUPAC name is [2-(2,5-difluorophenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate.

Molecular Properties

Compound Name[2-(2,5-difluorophenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
PubChem CID55321772
Molecular FormulaC18H17F2NO5
Molecular Weight365.33 g/mol
Exact Mass365.11
IUPAC Name[2-(2,5-difluorophenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
SMILESO=C(CN1C(=O)C2CCCCC2C1=O)OCC(=O)c1cc(F)ccc1F
InChIInChI=1S/C18H17F2NO5/c19-10-5-6-14(20)13(7-10)15(22)9-26-16(23)8-21-17(24)11-3-1-2-4-12(11)18(21)25/h5-7,11-12H,1-4,8-9H2
InChIKeyDPPOKLOGGAJQIR-UHFFFAOYSA-N
XLogP1.87
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.33
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2,5-difluorophenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
The IUPAC name of [2-(2,5-difluorophenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate (CID 55321772) is [2-(2,5-difluorophenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate.
What is the SMILES notation for [2-(2,5-difluorophenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
The canonical SMILES for [2-(2,5-difluorophenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate is O=C(CN1C(=O)C2CCCCC2C1=O)OCC(=O)c1cc(F)ccc1F.
What is the InChIKey of [2-(2,5-difluorophenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
The InChIKey is DPPOKLOGGAJQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2NO5/c19-10-5-6-14(20)13(7-10)15(22)9-26-16(23)8-21-17(24)11-3-1-2-4-12(11)18(21)25/h5-7,11-12H,1-4,8-9H2.
What are the key properties of [2-(2,5-difluorophenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
[2-(2,5-difluorophenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate has a molecular weight of 365.33 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-difluorophenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate is sourced from PubChem (CID 55321772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).