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

C16H14FNO4 — CID 134124270

IUPAC[4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-3-fluorophenyl] acetate
SMILESCC(=O)Oc1ccc(N2C(=O)C3=C(CCCC3)C2=O)c(F)c1
InChIInChI=1S/C16H14FNO4/c1-9(19)22-10-6-7-14(13(17)8-10)18-15(20)11-4-2-3-5-12(11)16(18)21/h6-8H,2-5H2,1H3
InChIKeyJRWKAYKNUDHBRP-UHFFFAOYSA-N
MW303.29 g/mol
LogP2.49
Rot. Bonds2

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

[4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-3-fluorophenyl] acetate (PubChem CID 134124270) has the molecular formula C16H14FNO4 and a molecular weight of 303.29 g/mol. Its IUPAC name is [4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-3-fluorophenyl] acetate.

Molecular Properties

Compound Name[4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-3-fluorophenyl] acetate
PubChem CID134124270
Molecular FormulaC16H14FNO4
Molecular Weight303.29 g/mol
Exact Mass303.09
IUPAC Name[4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-3-fluorophenyl] acetate
SMILESCC(=O)Oc1ccc(N2C(=O)C3=C(CCCC3)C2=O)c(F)c1
InChIInChI=1S/C16H14FNO4/c1-9(19)22-10-6-7-14(13(17)8-10)18-15(20)11-4-2-3-5-12(11)16(18)21/h6-8H,2-5H2,1H3
InChIKeyJRWKAYKNUDHBRP-UHFFFAOYSA-N
XLogP2.49
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-3-fluorophenyl] acetate?
The IUPAC name of [4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-3-fluorophenyl] acetate (CID 134124270) is [4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-3-fluorophenyl] acetate.
What is the SMILES notation for [4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-3-fluorophenyl] acetate?
The canonical SMILES for [4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-3-fluorophenyl] acetate is CC(=O)Oc1ccc(N2C(=O)C3=C(CCCC3)C2=O)c(F)c1.
What is the InChIKey of [4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-3-fluorophenyl] acetate?
The InChIKey is JRWKAYKNUDHBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO4/c1-9(19)22-10-6-7-14(13(17)8-10)18-15(20)11-4-2-3-5-12(11)16(18)21/h6-8H,2-5H2,1H3.
What are the key properties of [4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-3-fluorophenyl] acetate?
[4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-3-fluorophenyl] acetate has a molecular weight of 303.29 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-3-fluorophenyl] acetate is sourced from PubChem (CID 134124270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).