phenacyl 2-(1,3-dioxoisoindol-2-yl)propanoate

C19H15NO5 — CID 2875817

IUPACphenacyl 2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCC(C(=O)OCC(=O)c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H15NO5/c1-12(19(24)25-11-16(21)13-7-3-2-4-8-13)20-17(22)14-9-5-6-10-15(14)18(20)23/h2-10,12H,11H2,1H3
InChIKeyBKUAISSQPCDMKW-UHFFFAOYSA-N
MW337.33 g/mol
LogP2.10
Rot. Bonds5

About phenacyl 2-(1,3-dioxoisoindol-2-yl)propanoate

phenacyl 2-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 2875817) has the molecular formula C19H15NO5 and a molecular weight of 337.33 g/mol. Its IUPAC name is phenacyl 2-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Namephenacyl 2-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID2875817
Molecular FormulaC19H15NO5
Molecular Weight337.33 g/mol
Exact Mass337.10
IUPAC Namephenacyl 2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCC(C(=O)OCC(=O)c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H15NO5/c1-12(19(24)25-11-16(21)13-7-3-2-4-8-13)20-17(22)14-9-5-6-10-15(14)18(20)23/h2-10,12H,11H2,1H3
InChIKeyBKUAISSQPCDMKW-UHFFFAOYSA-N
XLogP2.10
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 52.10
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 phenacyl 2-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of phenacyl 2-(1,3-dioxoisoindol-2-yl)propanoate (CID 2875817) is phenacyl 2-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for phenacyl 2-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for phenacyl 2-(1,3-dioxoisoindol-2-yl)propanoate is CC(C(=O)OCC(=O)c1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of phenacyl 2-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is BKUAISSQPCDMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO5/c1-12(19(24)25-11-16(21)13-7-3-2-4-8-13)20-17(22)14-9-5-6-10-15(14)18(20)23/h2-10,12H,11H2,1H3.
What are the key properties of phenacyl 2-(1,3-dioxoisoindol-2-yl)propanoate?
phenacyl 2-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 337.33 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 2-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 2875817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).