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

C18H18FNO5 — CID 4782893

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
SMILESO=C(CN1C(=O)C2CCCCC2C1=O)OCC(=O)c1ccc(F)cc1
InChIInChI=1S/C18H18FNO5/c19-12-7-5-11(6-8-12)15(21)10-25-16(22)9-20-17(23)13-3-1-2-4-14(13)18(20)24/h5-8,13-14H,1-4,9-10H2
InChIKeyAPYIKLRDEKBZQK-UHFFFAOYSA-N
MW347.34 g/mol
LogP1.73
Rot. Bonds5

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

[2-(4-fluorophenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate (PubChem CID 4782893) has the molecular formula C18H18FNO5 and a molecular weight of 347.34 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
PubChem CID4782893
Molecular FormulaC18H18FNO5
Molecular Weight347.34 g/mol
Exact Mass347.12
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
SMILESO=C(CN1C(=O)C2CCCCC2C1=O)OCC(=O)c1ccc(F)cc1
InChIInChI=1S/C18H18FNO5/c19-12-7-5-11(6-8-12)15(21)10-25-16(22)9-20-17(23)13-3-1-2-4-14(13)18(20)24/h5-8,13-14H,1-4,9-10H2
InChIKeyAPYIKLRDEKBZQK-UHFFFAOYSA-N
XLogP1.73
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 51.73
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-(4-fluorophenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate (CID 4782893) is [2-(4-fluorophenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
The canonical SMILES for [2-(4-fluorophenyl)-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)c1ccc(F)cc1.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
The InChIKey is APYIKLRDEKBZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO5/c19-12-7-5-11(6-8-12)15(21)10-25-16(22)9-20-17(23)13-3-1-2-4-14(13)18(20)24/h5-8,13-14H,1-4,9-10H2.
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
[2-(4-fluorophenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate has a molecular weight of 347.34 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate is sourced from PubChem (CID 4782893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).