[2-(4-methoxyphenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methylbutanoate

C23H25NO6 — CID 2925961

IUPAC[2-(4-methoxyphenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methylbutanoate
SMILESCOc1ccc(C(=O)COC(=O)C(C(C)C)N2C(=O)C3C4C=CC(C4)C3C2=O)cc1
InChIInChI=1S/C23H25NO6/c1-12(2)20(23(28)30-11-17(25)13-6-8-16(29-3)9-7-13)24-21(26)18-14-4-5-15(10-14)19(18)22(24)27/h4-9,12,14-15,18-20H,10-11H2,1-3H3
InChIKeyOZKGIYOKWNOVAS-UHFFFAOYSA-N
MW411.45 g/mol
LogP2.25
Rot. Bonds7

About [2-(4-methoxyphenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methylbutanoate

[2-(4-methoxyphenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methylbutanoate (PubChem CID 2925961) has the molecular formula C23H25NO6 and a molecular weight of 411.45 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methylbutanoate.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methylbutanoate
PubChem CID2925961
Molecular FormulaC23H25NO6
Molecular Weight411.45 g/mol
Exact Mass411.17
IUPAC Name[2-(4-methoxyphenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methylbutanoate
SMILESCOc1ccc(C(=O)COC(=O)C(C(C)C)N2C(=O)C3C4C=CC(C4)C3C2=O)cc1
InChIInChI=1S/C23H25NO6/c1-12(2)20(23(28)30-11-17(25)13-6-8-16(29-3)9-7-13)24-21(26)18-14-4-5-15(10-14)19(18)22(24)27/h4-9,12,14-15,18-20H,10-11H2,1-3H3
InChIKeyOZKGIYOKWNOVAS-UHFFFAOYSA-N
XLogP2.25
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[2-(2,4-Dimethoxyphenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
CID 4885444
[2-(2-Methoxyphenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
CID 24980588
2-(4-methoxyphenyl)-2-oxoethyl 3-(1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl)propanoate
CID 2883104
2-(4-methoxyphenyl)-2-oxoethyl 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)hexanoate
CID 2902140
[1-(4-Methoxyphenyl)-1-oxopropan-2-yl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
CID 16317123
2-oxo-2-phenylethyl 2-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)-3-methylbutanoate
CID 3115534
[2-(4-Methoxyphenyl)-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate
CID 4325759
1-(4-methoxyphenyl)-1-oxopropan-2-yl 2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)acetate
CID 4914658
2-(4-methoxyphenyl)-2-oxoethyl 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-4-methylpentanoate
CID 2902858
2-(4-methoxyphenyl)-2-oxoethyl 2-(1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl)propanoate
CID 2924937
2-(4-methoxyphenyl)-2-oxoethyl (1,3-dioxooctahydro-4,6-ethenocyclopropa[f]isoindol-2(1H)-yl)acetate
CID 2906598
2-(3-methoxyphenyl)-2-oxoethyl 2-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)propanoate
CID 2913999

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methylbutanoate?
The IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methylbutanoate (CID 2925961) is [2-(4-methoxyphenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methylbutanoate.
What is the SMILES notation for [2-(4-methoxyphenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methylbutanoate?
The canonical SMILES for [2-(4-methoxyphenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methylbutanoate is COc1ccc(C(=O)COC(=O)C(C(C)C)N2C(=O)C3C4C=CC(C4)C3C2=O)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methylbutanoate?
The InChIKey is OZKGIYOKWNOVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO6/c1-12(2)20(23(28)30-11-17(25)13-6-8-16(29-3)9-7-13)24-21(26)18-14-4-5-15(10-14)19(18)22(24)27/h4-9,12,14-15,18-20H,10-11H2,1-3H3.
What are the key properties of [2-(4-methoxyphenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methylbutanoate?
[2-(4-methoxyphenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methylbutanoate has a molecular weight of 411.45 g/mol, XLogP of 2.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methylbutanoate is sourced from PubChem (CID 2925961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).