2-[5-(1,3-dioxolan-2-yl)-3-oxo-1-phenylpentan-2-yl]isoindole-1,3-dione

C22H21NO5 — CID 12854247

IUPAC2-[5-(1,3-dioxolan-2-yl)-3-oxo-1-phenylpentan-2-yl]isoindole-1,3-dione
SMILESO=C(CCC1OCCO1)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H21NO5/c24-19(10-11-20-27-12-13-28-20)18(14-15-6-2-1-3-7-15)23-21(25)16-8-4-5-9-17(16)22(23)26/h1-9,18,20H,10-14H2
InChIKeyFFFCPTSBXXCZMG-UHFFFAOYSA-N
MW379.41 g/mol
LogP2.62
Rot. Bonds7

About 2-[5-(1,3-dioxolan-2-yl)-3-oxo-1-phenylpentan-2-yl]isoindole-1,3-dione

2-[5-(1,3-dioxolan-2-yl)-3-oxo-1-phenylpentan-2-yl]isoindole-1,3-dione (PubChem CID 12854247) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is 2-[5-(1,3-dioxolan-2-yl)-3-oxo-1-phenylpentan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[5-(1,3-dioxolan-2-yl)-3-oxo-1-phenylpentan-2-yl]isoindole-1,3-dione
PubChem CID12854247
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Name2-[5-(1,3-dioxolan-2-yl)-3-oxo-1-phenylpentan-2-yl]isoindole-1,3-dione
SMILESO=C(CCC1OCCO1)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H21NO5/c24-19(10-11-20-27-12-13-28-20)18(14-15-6-2-1-3-7-15)23-21(25)16-8-4-5-9-17(16)22(23)26/h1-9,18,20H,10-14H2
InChIKeyFFFCPTSBXXCZMG-UHFFFAOYSA-N
XLogP2.62
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 6919275
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl chloride
CID 42325650
[(3S)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-phenylbutyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 23314933
2-[(2S)-3-oxo-4-phenoxy-1-phenylbutan-2-yl]isoindole-1,3-dione
CID 166441785
2-[(2R)-1-[13-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
CID 99655465
N-cyclopentyl-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 5024298
2-[1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
CID 2856106
2-[(2S)-1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
CID 1167505
ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 830179
cyclohexyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 7610467
2-[(2S)-1-oxo-3-phenyl-1-[(3S)-3-phenylpyrrolidin-1-yl]propan-2-yl]isoindole-1,3-dione
CID 1325847
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoic acid
CID 154722861

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,3-dioxolan-2-yl)-3-oxo-1-phenylpentan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[5-(1,3-dioxolan-2-yl)-3-oxo-1-phenylpentan-2-yl]isoindole-1,3-dione (CID 12854247) is 2-[5-(1,3-dioxolan-2-yl)-3-oxo-1-phenylpentan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[5-(1,3-dioxolan-2-yl)-3-oxo-1-phenylpentan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[5-(1,3-dioxolan-2-yl)-3-oxo-1-phenylpentan-2-yl]isoindole-1,3-dione is O=C(CCC1OCCO1)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[5-(1,3-dioxolan-2-yl)-3-oxo-1-phenylpentan-2-yl]isoindole-1,3-dione?
The InChIKey is FFFCPTSBXXCZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5/c24-19(10-11-20-27-12-13-28-20)18(14-15-6-2-1-3-7-15)23-21(25)16-8-4-5-9-17(16)22(23)26/h1-9,18,20H,10-14H2.
What are the key properties of 2-[5-(1,3-dioxolan-2-yl)-3-oxo-1-phenylpentan-2-yl]isoindole-1,3-dione?
2-[5-(1,3-dioxolan-2-yl)-3-oxo-1-phenylpentan-2-yl]isoindole-1,3-dione has a molecular weight of 379.41 g/mol, XLogP of 2.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,3-dioxolan-2-yl)-3-oxo-1-phenylpentan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 12854247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).