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

C20H21NO7 — CID 2535479

IUPAC[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
SMILESCOc1ccc(C(=O)COC(=O)CN2C(=O)[C@H]3CC=CC[C@@H]3C2=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/t13-,14-/m0/s1
InChIKeyGGUTWQNVOSFKHU-KBPBESRZSA-N
MW387.39 g/mol
LogP1.38
Rot. Bonds7

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

[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate (PubChem CID 2535479) 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-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate.

Molecular Properties

Compound Name[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
PubChem CID2535479
Molecular FormulaC20H21NO7
Molecular Weight387.39 g/mol
Exact Mass387.13
IUPAC Name[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
SMILESCOc1ccc(C(=O)COC(=O)CN2C(=O)[C@H]3CC=CC[C@@H]3C2=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/t13-,14-/m0/s1
InChIKeyGGUTWQNVOSFKHU-KBPBESRZSA-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

[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 7209767
[2-(2-methoxyphenyl)-2-oxoethyl] 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7939857
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7469769
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 25412159
[2-(3-fluorophenyl)-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 8675827
[2-(4-methoxyphenyl)-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7351064
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55324298
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[(4R)-4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetate
CID 9010849
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8736251
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 7854085
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-naphthalen-2-yloxyacetate
CID 2096449
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate
CID 55312464

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate?
The IUPAC name of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate (CID 2535479) is [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate.
What is the SMILES notation for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate?
The canonical SMILES for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate is COc1ccc(C(=O)COC(=O)CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c(OC)c1.
What is the InChIKey of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate?
The InChIKey is GGUTWQNVOSFKHU-KBPBESRZSA-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/t13-,14-/m0/s1.
What are the key properties of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate?
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[(3aS,7aS)-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-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate is sourced from PubChem (CID 2535479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).