3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 2-(4-tert-butylphenoxy)acetate

C23H24BrNO5 — CID 19180715

IUPAC3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 2-(4-tert-butylphenoxy)acetate
SMILESCC(C)(C)c1ccc(OCC(=O)OCCCN2C(=O)c3ccc(Br)cc3C2=O)cc1
InChIInChI=1S/C23H24BrNO5/c1-23(2,3)15-5-8-17(9-6-15)30-14-20(26)29-12-4-11-25-21(27)18-10-7-16(24)13-19(18)22(25)28/h5-10,13H,4,11-12,14H2,1-3H3
InChIKeyOUBLLOWHHJSYAY-UHFFFAOYSA-N
MW474.35 g/mol
LogP4.35
Rot. Bonds7

About 3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 2-(4-tert-butylphenoxy)acetate

3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 2-(4-tert-butylphenoxy)acetate (PubChem CID 19180715) has the molecular formula C23H24BrNO5 and a molecular weight of 474.35 g/mol. Its IUPAC name is 3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 2-(4-tert-butylphenoxy)acetate.

Molecular Properties

Compound Name3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 2-(4-tert-butylphenoxy)acetate
PubChem CID19180715
Molecular FormulaC23H24BrNO5
Molecular Weight474.35 g/mol
Exact Mass473.08
IUPAC Name3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 2-(4-tert-butylphenoxy)acetate
SMILESCC(C)(C)c1ccc(OCC(=O)OCCCN2C(=O)c3ccc(Br)cc3C2=O)cc1
InChIInChI=1S/C23H24BrNO5/c1-23(2,3)15-5-8-17(9-6-15)30-14-20(26)29-12-4-11-25-21(27)18-10-7-16(24)13-19(18)22(25)28/h5-10,13H,4,11-12,14H2,1-3H3
InChIKeyOUBLLOWHHJSYAY-UHFFFAOYSA-N
XLogP4.35
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.35
LogP ≤ 54.35
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

3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 2-(4-bromo-2-tert-butylphenoxy)acetate
CID 19180722
3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 3-(4-tert-butylphenyl)propanoate
CID 19221375
3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 2-(3-methyl-4-nitrophenoxy)acetate
CID 2072660
3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 2-(2-methyl-4-nitrophenoxy)acetate
CID 2072570
3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate
CID 19206107
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 27447917
2-(1,3-dioxoisoindol-2-yl)ethyl 2-(4-ethoxyphenoxy)acetate
CID 7606197
[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] 2-(4-tert-butylphenoxy)acetate
CID 1179074
3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 3,4-dichlorobenzoate
CID 19181966
N'-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoyl]-4-ethoxybenzohydrazide
CID 30436437
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methoxybutanamide
CID 33101260
3-(1,3-dioxoisoindol-2-yl)propyl 2-methoxyacetate
CID 110495069

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 2-(4-tert-butylphenoxy)acetate?
The IUPAC name of 3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 2-(4-tert-butylphenoxy)acetate (CID 19180715) is 3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 2-(4-tert-butylphenoxy)acetate.
What is the SMILES notation for 3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 2-(4-tert-butylphenoxy)acetate?
The canonical SMILES for 3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 2-(4-tert-butylphenoxy)acetate is CC(C)(C)c1ccc(OCC(=O)OCCCN2C(=O)c3ccc(Br)cc3C2=O)cc1.
What is the InChIKey of 3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 2-(4-tert-butylphenoxy)acetate?
The InChIKey is OUBLLOWHHJSYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrNO5/c1-23(2,3)15-5-8-17(9-6-15)30-14-20(26)29-12-4-11-25-21(27)18-10-7-16(24)13-19(18)22(25)28/h5-10,13H,4,11-12,14H2,1-3H3.
What are the key properties of 3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 2-(4-tert-butylphenoxy)acetate?
3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 2-(4-tert-butylphenoxy)acetate has a molecular weight of 474.35 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 2-(4-tert-butylphenoxy)acetate is sourced from PubChem (CID 19180715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).