[2-(4-bromophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate

C22H20BrNO5 — CID 2900223

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
SMILESCC(C)CC(C(=O)OCC(=O)c1ccc(Br)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H20BrNO5/c1-13(2)11-18(24-20(26)16-5-3-4-6-17(16)21(24)27)22(28)29-12-19(25)14-7-9-15(23)10-8-14/h3-10,13,18H,11-12H2,1-2H3
InChIKeyBJGWTURFYXMHRA-UHFFFAOYSA-N
MW458.31 g/mol
LogP3.89
Rot. Bonds7

About [2-(4-bromophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate

[2-(4-bromophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate (PubChem CID 2900223) has the molecular formula C22H20BrNO5 and a molecular weight of 458.31 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
PubChem CID2900223
Molecular FormulaC22H20BrNO5
Molecular Weight458.31 g/mol
Exact Mass457.05
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
SMILESCC(C)CC(C(=O)OCC(=O)c1ccc(Br)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H20BrNO5/c1-13(2)11-18(24-20(26)16-5-3-4-6-17(16)21(24)27)22(28)29-12-19(25)14-7-9-15(23)10-8-14/h3-10,13,18H,11-12H2,1-2H3
InChIKeyBJGWTURFYXMHRA-UHFFFAOYSA-N
XLogP3.89
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.31
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate (CID 2900223) is [2-(4-bromophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate is CC(C)CC(C(=O)OCC(=O)c1ccc(Br)cc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The InChIKey is BJGWTURFYXMHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrNO5/c1-13(2)11-18(24-20(26)16-5-3-4-6-17(16)21(24)27)22(28)29-12-19(25)14-7-9-15(23)10-8-14/h3-10,13,18H,11-12H2,1-2H3.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
[2-(4-bromophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate has a molecular weight of 458.31 g/mol, XLogP of 3.89, 7 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-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate is sourced from PubChem (CID 2900223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).