[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate

C23H23NO5 — CID 42968942

IUPAC[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate
SMILESCc1ccc(C(=O)C(C)OC(=O)CCCN2C(=O)c3ccccc3C2=O)cc1C
InChIInChI=1S/C23H23NO5/c1-14-10-11-17(13-15(14)2)21(26)16(3)29-20(25)9-6-12-24-22(27)18-7-4-5-8-19(18)23(24)28/h4-5,7-8,10-11,13,16H,6,9,12H2,1-3H3
InChIKeyVYTDEDZCHLMAEI-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.49
Rot. Bonds7

About [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate

[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate (PubChem CID 42968942) has the molecular formula C23H23NO5 and a molecular weight of 393.44 g/mol. Its IUPAC name is [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate.

Molecular Properties

Compound Name[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate
PubChem CID42968942
Molecular FormulaC23H23NO5
Molecular Weight393.44 g/mol
Exact Mass393.16
IUPAC Name[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate
SMILESCc1ccc(C(=O)C(C)OC(=O)CCCN2C(=O)c3ccccc3C2=O)cc1C
InChIInChI=1S/C23H23NO5/c1-14-10-11-17(13-15(14)2)21(26)16(3)29-20(25)9-6-12-24-22(27)18-7-4-5-8-19(18)23(24)28/h4-5,7-8,10-11,13,16H,6,9,12H2,1-3H3
InChIKeyVYTDEDZCHLMAEI-UHFFFAOYSA-N
XLogP3.49
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.49
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

[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737459
2-[4-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 108536794
[(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 9363053
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7951318
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7168624
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 44637330
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 9363151
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 7821806
[(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 9363287
[1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 22109916
ethyl 18-(1,3-dioxoisoindol-2-yl)octadecanoate
CID 70138302
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7763826

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate?
The IUPAC name of [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate (CID 42968942) is [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate.
What is the SMILES notation for [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate?
The canonical SMILES for [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate is Cc1ccc(C(=O)C(C)OC(=O)CCCN2C(=O)c3ccccc3C2=O)cc1C.
What is the InChIKey of [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate?
The InChIKey is VYTDEDZCHLMAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO5/c1-14-10-11-17(13-15(14)2)21(26)16(3)29-20(25)9-6-12-24-22(27)18-7-4-5-8-19(18)23(24)28/h4-5,7-8,10-11,13,16H,6,9,12H2,1-3H3.
What are the key properties of [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate?
[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate has a molecular weight of 393.44 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate is sourced from PubChem (CID 42968942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).