2-[1-(3,5-dimethylphenyl)-2-oxopropyl]isoindole-1,3-dione

C19H17NO3 — CID 122467290

IUPAC2-[1-(3,5-dimethylphenyl)-2-oxopropyl]isoindole-1,3-dione
SMILESCC(=O)C(c1cc(C)cc(C)c1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H17NO3/c1-11-8-12(2)10-14(9-11)17(13(3)21)20-18(22)15-6-4-5-7-16(15)19(20)23/h4-10,17H,1-3H3
InChIKeyGWZXPQIRKNEHQJ-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.23
Rot. Bonds3

About 2-[1-(3,5-dimethylphenyl)-2-oxopropyl]isoindole-1,3-dione

2-[1-(3,5-dimethylphenyl)-2-oxopropyl]isoindole-1,3-dione (PubChem CID 122467290) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is 2-[1-(3,5-dimethylphenyl)-2-oxopropyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-(3,5-dimethylphenyl)-2-oxopropyl]isoindole-1,3-dione
PubChem CID122467290
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Name2-[1-(3,5-dimethylphenyl)-2-oxopropyl]isoindole-1,3-dione
SMILESCC(=O)C(c1cc(C)cc(C)c1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H17NO3/c1-11-8-12(2)10-14(9-11)17(13(3)21)20-18(22)15-6-4-5-7-16(15)19(20)23/h4-10,17H,1-3H3
InChIKeyGWZXPQIRKNEHQJ-UHFFFAOYSA-N
XLogP3.23
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-oxobutan-2-yl)isoindole-1,3-dione
CID 12910747
(2S)-2-(1,3-dioxoisoindol-2-yl)-2-phenylacetate
CID 6948636
N-(3,5-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 55345703
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoic acid
CID 154722861
[(1,3-dioxoisoindol-2-yl)-phenylmethyl] acetate
CID 10946346
ethane;2-(2-oxohexan-3-yl)isoindole-1,3-dione
CID 143996703
N-[1-(1,3-dioxoisoindol-2-yl)ethyl]acetamide
CID 70491121
2-[3-bromo-1-(4-chlorophenyl)-2-oxopropyl]isoindole-1,3-dione
CID 162509906
2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methylidene-3-oxopentyl]isoindole-1,3-dione
CID 53356195
2-[(1S)-2-(3,5-dimethylphenoxy)-1-phenylethyl]isoindole-1,3-dione
CID 139789655
ethyl 3-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoate
CID 46253541
2-[(1S)-2-oxo-1-phenylpropyl]-3H-isoindol-1-one
CID 118594278

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,5-dimethylphenyl)-2-oxopropyl]isoindole-1,3-dione?
The IUPAC name of 2-[1-(3,5-dimethylphenyl)-2-oxopropyl]isoindole-1,3-dione (CID 122467290) is 2-[1-(3,5-dimethylphenyl)-2-oxopropyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-(3,5-dimethylphenyl)-2-oxopropyl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-(3,5-dimethylphenyl)-2-oxopropyl]isoindole-1,3-dione is CC(=O)C(c1cc(C)cc(C)c1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[1-(3,5-dimethylphenyl)-2-oxopropyl]isoindole-1,3-dione?
The InChIKey is GWZXPQIRKNEHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3/c1-11-8-12(2)10-14(9-11)17(13(3)21)20-18(22)15-6-4-5-7-16(15)19(20)23/h4-10,17H,1-3H3.
What are the key properties of 2-[1-(3,5-dimethylphenyl)-2-oxopropyl]isoindole-1,3-dione?
2-[1-(3,5-dimethylphenyl)-2-oxopropyl]isoindole-1,3-dione has a molecular weight of 307.35 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,5-dimethylphenyl)-2-oxopropyl]isoindole-1,3-dione is sourced from PubChem (CID 122467290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).