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

C19H15NO5 — CID 892318

IUPAC(2-acetylphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCC(=O)c1ccccc1OC(=O)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H15NO5/c1-12(21)13-6-4-5-9-16(13)25-17(22)10-11-20-18(23)14-7-2-3-8-15(14)19(20)24/h2-9H,10-11H2,1H3
InChIKeyFINJTGSXRFLXRS-UHFFFAOYSA-N
MW337.33 g/mol
LogP2.48
Rot. Bonds5

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

(2-acetylphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 892318) has the molecular formula C19H15NO5 and a molecular weight of 337.33 g/mol. Its IUPAC name is (2-acetylphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name(2-acetylphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID892318
Molecular FormulaC19H15NO5
Molecular Weight337.33 g/mol
Exact Mass337.10
IUPAC Name(2-acetylphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCC(=O)c1ccccc1OC(=O)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H15NO5/c1-12(21)13-6-4-5-9-16(13)25-17(22)10-11-20-18(23)14-7-2-3-8-15(14)19(20)24/h2-9H,10-11H2,1H3
InChIKeyFINJTGSXRFLXRS-UHFFFAOYSA-N
XLogP2.48
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 ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (2-acetylphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of (2-acetylphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate (CID 892318) is (2-acetylphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for (2-acetylphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for (2-acetylphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate is CC(=O)c1ccccc1OC(=O)CCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2-acetylphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is FINJTGSXRFLXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO5/c1-12(21)13-6-4-5-9-16(13)25-17(22)10-11-20-18(23)14-7-2-3-8-15(14)19(20)24/h2-9H,10-11H2,1H3.
What are the key properties of (2-acetylphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate?
(2-acetylphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 337.33 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetylphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 892318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).