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

C21H21NO6 — CID 2913999

IUPAC[2-(3-methoxyphenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanoate
SMILESCOc1cccc(C(=O)COC(=O)C(C)N2C(=O)C3C4C=CC(C4)C3C2=O)c1
InChIInChI=1S/C21H21NO6/c1-11(21(26)28-10-16(23)12-4-3-5-15(9-12)27-2)22-19(24)17-13-6-7-14(8-13)18(17)20(22)25/h3-7,9,11,13-14,17-18H,8,10H2,1-2H3
InChIKeyKXKLBHOJLHFLEY-UHFFFAOYSA-N
MW383.40 g/mol
LogP1.62
Rot. Bonds6

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

[2-(3-methoxyphenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanoate (PubChem CID 2913999) has the molecular formula C21H21NO6 and a molecular weight of 383.40 g/mol. Its IUPAC name is [2-(3-methoxyphenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanoate.

Molecular Properties

Compound Name[2-(3-methoxyphenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanoate
PubChem CID2913999
Molecular FormulaC21H21NO6
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Name[2-(3-methoxyphenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanoate
SMILESCOc1cccc(C(=O)COC(=O)C(C)N2C(=O)C3C4C=CC(C4)C3C2=O)c1
InChIInChI=1S/C21H21NO6/c1-11(21(26)28-10-16(23)12-4-3-5-15(9-12)27-2)22-19(24)17-13-6-7-14(8-13)18(17)20(22)25/h3-7,9,11,13-14,17-18H,8,10H2,1-2H3
InChIKeyKXKLBHOJLHFLEY-UHFFFAOYSA-N
XLogP1.62
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 51.62
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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Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxyphenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanoate?
The IUPAC name of [2-(3-methoxyphenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanoate (CID 2913999) is [2-(3-methoxyphenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanoate.
What is the SMILES notation for [2-(3-methoxyphenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanoate?
The canonical SMILES for [2-(3-methoxyphenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanoate is COc1cccc(C(=O)COC(=O)C(C)N2C(=O)C3C4C=CC(C4)C3C2=O)c1.
What is the InChIKey of [2-(3-methoxyphenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanoate?
The InChIKey is KXKLBHOJLHFLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO6/c1-11(21(26)28-10-16(23)12-4-3-5-15(9-12)27-2)22-19(24)17-13-6-7-14(8-13)18(17)20(22)25/h3-7,9,11,13-14,17-18H,8,10H2,1-2H3.
What are the key properties of [2-(3-methoxyphenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanoate?
[2-(3-methoxyphenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanoate has a molecular weight of 383.40 g/mol, XLogP of 1.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxyphenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanoate is sourced from PubChem (CID 2913999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).