[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate

C20H21NO7 — CID 4885444

IUPAC[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
SMILESCOc1ccc(C(=O)COC(=O)CN2C(=O)C3CC=CCC3C2=O)c(OC)c1
InChIInChI=1S/C20H21NO7/c1-26-12-7-8-15(17(9-12)27-2)16(22)11-28-18(23)10-21-19(24)13-5-3-4-6-14(13)20(21)25/h3-4,7-9,13-14H,5-6,10-11H2,1-2H3
InChIKeyGGUTWQNVOSFKHU-UHFFFAOYSA-N
MW387.39 g/mol
LogP1.38
Rot. Bonds7

About [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate

[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate (PubChem CID 4885444) has the molecular formula C20H21NO7 and a molecular weight of 387.39 g/mol. Its IUPAC name is [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate.

Molecular Properties

Compound Name[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
PubChem CID4885444
Molecular FormulaC20H21NO7
Molecular Weight387.39 g/mol
Exact Mass387.13
IUPAC Name[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
SMILESCOc1ccc(C(=O)COC(=O)CN2C(=O)C3CC=CCC3C2=O)c(OC)c1
InChIInChI=1S/C20H21NO7/c1-26-12-7-8-15(17(9-12)27-2)16(22)11-28-18(23)10-21-19(24)13-5-3-4-6-14(13)20(21)25/h3-4,7-9,13-14H,5-6,10-11H2,1-2H3
InChIKeyGGUTWQNVOSFKHU-UHFFFAOYSA-N
XLogP1.38
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 1992456
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CID 2474678
[2-Oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2,4-dihydroxybenzoate
CID 2647994
[2-(2-Methoxyphenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
CID 24980588
(Z)-2-(2,4-dimethoxybenzylidene)-3-oxo-2,3-dihydrobenzofuran-6-yl morpholine-4-carboxylate
CID 1873853
(Z)-2-benzylidene-3-oxo-2,3-dihydrobenzofuran-6-yl morpholine-4-carboxylate
CID 2000854
[2-(Cycloheptylamino)-2-oxoethyl] 2,4-dimethoxybenzoate
CID 2431402
[2-(Cyclohexylmethylamino)-2-oxoethyl] 2,4-dimethoxybenzoate
CID 2505074
[2-(2,4-Dimethoxyphenyl)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
CID 2563347
2-(2-acetyl-5-methoxyphenoxy)-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 2612919
2-(4-methoxyphenyl)-2-oxoethyl 2-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)-3-methylbutanoate
CID 2925961
[2-Oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2,4-dimethoxybenzoate
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Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate?
The IUPAC name of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate (CID 4885444) is [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate.
What is the SMILES notation for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate?
The canonical SMILES for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate is COc1ccc(C(=O)COC(=O)CN2C(=O)C3CC=CCC3C2=O)c(OC)c1.
What is the InChIKey of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate?
The InChIKey is GGUTWQNVOSFKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO7/c1-26-12-7-8-15(17(9-12)27-2)16(22)11-28-18(23)10-21-19(24)13-5-3-4-6-14(13)20(21)25/h3-4,7-9,13-14H,5-6,10-11H2,1-2H3.
What are the key properties of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate?
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate has a molecular weight of 387.39 g/mol, XLogP of 1.38, 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,4,7,7a-tetrahydroisoindol-2-yl)acetate is sourced from PubChem (CID 4885444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).