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

C20H18BrNO5 — CID 4080346

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanoate
SMILESCC(C(=O)OCC(=O)c1ccc(Br)cc1)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C20H18BrNO5/c1-10(20(26)27-9-15(23)11-4-6-14(21)7-5-11)22-18(24)16-12-2-3-13(8-12)17(16)19(22)25/h2-7,10,12-13,16-17H,8-9H2,1H3
InChIKeyDVSSZZYKNXCIRL-UHFFFAOYSA-N
MW432.27 g/mol
LogP2.37
Rot. Bonds5

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

[2-(4-bromophenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanoate (PubChem CID 4080346) has the molecular formula C20H18BrNO5 and a molecular weight of 432.27 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)propanoate.

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)propanoate
PubChem CID4080346
Molecular FormulaC20H18BrNO5
Molecular Weight432.27 g/mol
Exact Mass431.04
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanoate
SMILESCC(C(=O)OCC(=O)c1ccc(Br)cc1)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C20H18BrNO5/c1-10(20(26)27-9-15(23)11-4-6-14(21)7-5-11)22-18(24)16-12-2-3-13(8-12)17(16)19(22)25/h2-7,10,12-13,16-17H,8-9H2,1H3
InChIKeyDVSSZZYKNXCIRL-UHFFFAOYSA-N
XLogP2.37
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.27
LogP ≤ 52.37
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)propanoate?
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)propanoate (CID 4080346) is [2-(4-bromophenyl)-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-(4-bromophenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanoate?
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)propanoate is CC(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)propanoate?
The InChIKey is DVSSZZYKNXCIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrNO5/c1-10(20(26)27-9-15(23)11-4-6-14(21)7-5-11)22-18(24)16-12-2-3-13(8-12)17(16)19(22)25/h2-7,10,12-13,16-17H,8-9H2,1H3.
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)propanoate?
[2-(4-bromophenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanoate has a molecular weight of 432.27 g/mol, XLogP of 2.37, 5 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)propanoate is sourced from PubChem (CID 4080346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).