(1,3-dioxoisoindol-2-yl) 3-phenylpropanoate

C17H13NO4 — CID 3693673

IUPAC(1,3-dioxoisoindol-2-yl) 3-phenylpropanoate
SMILESO=C(CCc1ccccc1)ON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H13NO4/c19-15(11-10-12-6-2-1-3-7-12)22-18-16(20)13-8-4-5-9-14(13)17(18)21/h1-9H,10-11H2
InChIKeyJPQIUWUEOYWICT-UHFFFAOYSA-N
MW295.29 g/mol
LogP2.37
Rot. Bonds4

About (1,3-dioxoisoindol-2-yl) 3-phenylpropanoate

(1,3-dioxoisoindol-2-yl) 3-phenylpropanoate (PubChem CID 3693673) has the molecular formula C17H13NO4 and a molecular weight of 295.29 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl) 3-phenylpropanoate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl) 3-phenylpropanoate
PubChem CID3693673
Molecular FormulaC17H13NO4
Molecular Weight295.29 g/mol
Exact Mass295.08
IUPAC Name(1,3-dioxoisoindol-2-yl) 3-phenylpropanoate
SMILESO=C(CCc1ccccc1)ON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H13NO4/c19-15(11-10-12-6-2-1-3-7-12)22-18-16(20)13-8-4-5-9-14(13)17(18)21/h1-9H,10-11H2
InChIKeyJPQIUWUEOYWICT-UHFFFAOYSA-N
XLogP2.37
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl) 3-phenylpropanoate?
The IUPAC name of (1,3-dioxoisoindol-2-yl) 3-phenylpropanoate (CID 3693673) is (1,3-dioxoisoindol-2-yl) 3-phenylpropanoate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl) 3-phenylpropanoate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl) 3-phenylpropanoate is O=C(CCc1ccccc1)ON1C(=O)c2ccccc2C1=O.
What is the InChIKey of (1,3-dioxoisoindol-2-yl) 3-phenylpropanoate?
The InChIKey is JPQIUWUEOYWICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO4/c19-15(11-10-12-6-2-1-3-7-12)22-18-16(20)13-8-4-5-9-14(13)17(18)21/h1-9H,10-11H2.
What are the key properties of (1,3-dioxoisoindol-2-yl) 3-phenylpropanoate?
(1,3-dioxoisoindol-2-yl) 3-phenylpropanoate has a molecular weight of 295.29 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl) 3-phenylpropanoate is sourced from PubChem (CID 3693673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).