[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate

C21H25NO7 — CID 55324298

IUPAC[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
SMILESCOc1ccc(C(=O)COC(=O)C(C)N2C(=O)C3CCCCC3C2=O)c(OC)c1
InChIInChI=1S/C21H25NO7/c1-12(22-19(24)14-6-4-5-7-15(14)20(22)25)21(26)29-11-17(23)16-9-8-13(27-2)10-18(16)28-3/h8-10,12,14-15H,4-7,11H2,1-3H3
InChIKeyJOOSUVINRFZSCY-UHFFFAOYSA-N
MW403.43 g/mol
LogP1.99
Rot. Bonds7

About [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate

[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate (PubChem CID 55324298) has the molecular formula C21H25NO7 and a molecular weight of 403.43 g/mol. Its IUPAC name is [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
PubChem CID55324298
Molecular FormulaC21H25NO7
Molecular Weight403.43 g/mol
Exact Mass403.16
IUPAC Name[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
SMILESCOc1ccc(C(=O)COC(=O)C(C)N2C(=O)C3CCCCC3C2=O)c(OC)c1
InChIInChI=1S/C21H25NO7/c1-12(22-19(24)14-6-4-5-7-15(14)20(22)25)21(26)29-11-17(23)16-9-8-13(27-2)10-18(16)28-3/h8-10,12,14-15H,4-7,11H2,1-3H3
InChIKeyJOOSUVINRFZSCY-UHFFFAOYSA-N
XLogP1.99
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7572844
[2-(2-methoxyphenyl)-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8846952
[2-(2,5-dimethoxyanilino)-2-oxoethyl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7572524
[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55927960
[2-(3-methoxyanilino)-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7572517
[2-(4-ethoxyphenyl)-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7572860
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55927954
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7572872
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-ethylbutanoate
CID 2463382
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 2535479
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8847228
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55324230

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
The IUPAC name of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate (CID 55324298) is [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate.
What is the SMILES notation for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
The canonical SMILES for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate is COc1ccc(C(=O)COC(=O)C(C)N2C(=O)C3CCCCC3C2=O)c(OC)c1.
What is the InChIKey of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
The InChIKey is JOOSUVINRFZSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO7/c1-12(22-19(24)14-6-4-5-7-15(14)20(22)25)21(26)29-11-17(23)16-9-8-13(27-2)10-18(16)28-3/h8-10,12,14-15H,4-7,11H2,1-3H3.
What are the key properties of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate has a molecular weight of 403.43 g/mol, XLogP of 1.99, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate is sourced from PubChem (CID 55324298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).