[1-(1,3-dioxoisoindol-2-yl)-3-phenoxypropan-2-yl] acetate

C19H17NO5 — CID 101070696

IUPAC[1-(1,3-dioxoisoindol-2-yl)-3-phenoxypropan-2-yl] acetate
SMILESCC(=O)OC(COc1ccccc1)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H17NO5/c1-13(21)25-15(12-24-14-7-3-2-4-8-14)11-20-18(22)16-9-5-6-10-17(16)19(20)23/h2-10,15H,11-12H2,1H3
InChIKeyHJWXQSRPYMPZKN-UHFFFAOYSA-N
MW339.35 g/mol
LogP2.29
Rot. Bonds6

About [1-(1,3-dioxoisoindol-2-yl)-3-phenoxypropan-2-yl] acetate

[1-(1,3-dioxoisoindol-2-yl)-3-phenoxypropan-2-yl] acetate (PubChem CID 101070696) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is [1-(1,3-dioxoisoindol-2-yl)-3-phenoxypropan-2-yl] acetate.

Molecular Properties

Compound Name[1-(1,3-dioxoisoindol-2-yl)-3-phenoxypropan-2-yl] acetate
PubChem CID101070696
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Name[1-(1,3-dioxoisoindol-2-yl)-3-phenoxypropan-2-yl] acetate
SMILESCC(=O)OC(COc1ccccc1)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H17NO5/c1-13(21)25-15(12-24-14-7-3-2-4-8-14)11-20-18(22)16-9-5-6-10-17(16)19(20)23/h2-10,15H,11-12H2,1H3
InChIKeyHJWXQSRPYMPZKN-UHFFFAOYSA-N
XLogP2.29
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.29
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 [1-(1,3-dioxoisoindol-2-yl)-3-phenoxypropan-2-yl] acetate?
The IUPAC name of [1-(1,3-dioxoisoindol-2-yl)-3-phenoxypropan-2-yl] acetate (CID 101070696) is [1-(1,3-dioxoisoindol-2-yl)-3-phenoxypropan-2-yl] acetate.
What is the SMILES notation for [1-(1,3-dioxoisoindol-2-yl)-3-phenoxypropan-2-yl] acetate?
The canonical SMILES for [1-(1,3-dioxoisoindol-2-yl)-3-phenoxypropan-2-yl] acetate is CC(=O)OC(COc1ccccc1)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of [1-(1,3-dioxoisoindol-2-yl)-3-phenoxypropan-2-yl] acetate?
The InChIKey is HJWXQSRPYMPZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO5/c1-13(21)25-15(12-24-14-7-3-2-4-8-14)11-20-18(22)16-9-5-6-10-17(16)19(20)23/h2-10,15H,11-12H2,1H3.
What are the key properties of [1-(1,3-dioxoisoindol-2-yl)-3-phenoxypropan-2-yl] acetate?
[1-(1,3-dioxoisoindol-2-yl)-3-phenoxypropan-2-yl] acetate has a molecular weight of 339.35 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-dioxoisoindol-2-yl)-3-phenoxypropan-2-yl] acetate is sourced from PubChem (CID 101070696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).