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

C22H22BrNO5 — CID 3115535

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methylbutanoate
SMILESCC(C)C(C(=O)OCC(=O)c1ccc(Br)cc1)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C22H22BrNO5/c1-11(2)19(22(28)29-10-16(25)12-5-7-15(23)8-6-12)24-20(26)17-13-3-4-14(9-13)18(17)21(24)27/h3-8,11,13-14,17-19H,9-10H2,1-2H3
InChIKeyRCJCAVHTCVWBRN-UHFFFAOYSA-N
MW460.32 g/mol
LogP3.01
Rot. Bonds6

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

[2-(4-bromophenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methylbutanoate (PubChem CID 3115535) has the molecular formula C22H22BrNO5 and a molecular weight of 460.32 g/mol. Its IUPAC name is [2-(4-bromophenyl)-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-bromophenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methylbutanoate
PubChem CID3115535
Molecular FormulaC22H22BrNO5
Molecular Weight460.32 g/mol
Exact Mass459.07
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methylbutanoate
SMILESCC(C)C(C(=O)OCC(=O)c1ccc(Br)cc1)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C22H22BrNO5/c1-11(2)19(22(28)29-10-16(25)12-5-7-15(23)8-6-12)24-20(26)17-13-3-4-14(9-13)18(17)21(24)27/h3-8,11,13-14,17-19H,9-10H2,1-2H3
InChIKeyRCJCAVHTCVWBRN-UHFFFAOYSA-N
XLogP3.01
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.32
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-bromophenyl)-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-bromophenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methylbutanoate (CID 3115535) is [2-(4-bromophenyl)-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-bromophenyl)-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-bromophenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methylbutanoate is CC(C)C(C(=O)OCC(=O)c1ccc(Br)cc1)N1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methylbutanoate?
The InChIKey is RCJCAVHTCVWBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrNO5/c1-11(2)19(22(28)29-10-16(25)12-5-7-15(23)8-6-12)24-20(26)17-13-3-4-14(9-13)18(17)21(24)27/h3-8,11,13-14,17-19H,9-10H2,1-2H3.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methylbutanoate?
[2-(4-bromophenyl)-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 460.32 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-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 3115535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).