2-(3-bromophenoxy)ethyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate

C22H22BrNO5 — CID 3981769

IUPAC2-(3-bromophenoxy)ethyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
SMILESCC(C)CC(C(=O)OCCOc1cccc(Br)c1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H22BrNO5/c1-14(2)12-19(24-20(25)17-8-3-4-9-18(17)21(24)26)22(27)29-11-10-28-16-7-5-6-15(23)13-16/h3-9,13-14,19H,10-12H2,1-2H3
InChIKeyRWMDERFKXLZSJJ-UHFFFAOYSA-N
MW460.32 g/mol
LogP4.08
Rot. Bonds8

About 2-(3-bromophenoxy)ethyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate

2-(3-bromophenoxy)ethyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate (PubChem CID 3981769) has the molecular formula C22H22BrNO5 and a molecular weight of 460.32 g/mol. Its IUPAC name is 2-(3-bromophenoxy)ethyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate.

Molecular Properties

Compound Name2-(3-bromophenoxy)ethyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
PubChem CID3981769
Molecular FormulaC22H22BrNO5
Molecular Weight460.32 g/mol
Exact Mass459.07
IUPAC Name2-(3-bromophenoxy)ethyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
SMILESCC(C)CC(C(=O)OCCOc1cccc(Br)c1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H22BrNO5/c1-14(2)12-19(24-20(25)17-8-3-4-9-18(17)21(24)26)22(27)29-11-10-28-16-7-5-6-15(23)13-16/h3-9,13-14,19H,10-12H2,1-2H3
InChIKeyRWMDERFKXLZSJJ-UHFFFAOYSA-N
XLogP4.08
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.32
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromophenoxy)ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2596880
(2-amino-2-oxoethyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 7951869
(4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 84831473
[2-(ethylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 4535034
2-[2-(3-bromophenoxy)ethyl]isoindole-1,3-dione;ethane
CID 91468658
phenacyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 7784391
[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408526
2-[3-(3-bromophenoxy)propyl]isoindole-1,3-dione
CID 68968338
[2-(3-methylbutylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408465
[2-(2-acetylhydrazinyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408413
2-(3-bromophenoxy)ethyl 2-phenoxyacetate
CID 55313634
sodium 2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 19205608

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenoxy)ethyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The IUPAC name of 2-(3-bromophenoxy)ethyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate (CID 3981769) is 2-(3-bromophenoxy)ethyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate.
What is the SMILES notation for 2-(3-bromophenoxy)ethyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The canonical SMILES for 2-(3-bromophenoxy)ethyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate is CC(C)CC(C(=O)OCCOc1cccc(Br)c1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(3-bromophenoxy)ethyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The InChIKey is RWMDERFKXLZSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrNO5/c1-14(2)12-19(24-20(25)17-8-3-4-9-18(17)21(24)26)22(27)29-11-10-28-16-7-5-6-15(23)13-16/h3-9,13-14,19H,10-12H2,1-2H3.
What are the key properties of 2-(3-bromophenoxy)ethyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
2-(3-bromophenoxy)ethyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate has a molecular weight of 460.32 g/mol, XLogP of 4.08, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenoxy)ethyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate is sourced from PubChem (CID 3981769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).