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

C23H23Br2NO5 — CID 19180722

IUPAC3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 2-(4-bromo-2-tert-butylphenoxy)acetate
SMILESCC(C)(C)c1cc(Br)ccc1OCC(=O)OCCCN1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C23H23Br2NO5/c1-23(2,3)18-12-15(25)6-8-19(18)31-13-20(27)30-10-4-9-26-21(28)16-7-5-14(24)11-17(16)22(26)29/h5-8,11-12H,4,9-10,13H2,1-3H3
InChIKeyZSTYCTXLQVWWDN-UHFFFAOYSA-N
MW553.25 g/mol
LogP5.12
Rot. Bonds7

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

3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 2-(4-bromo-2-tert-butylphenoxy)acetate (PubChem CID 19180722) has the molecular formula C23H23Br2NO5 and a molecular weight of 553.25 g/mol. Its IUPAC name is 3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 2-(4-bromo-2-tert-butylphenoxy)acetate.

Molecular Properties

Compound Name3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 2-(4-bromo-2-tert-butylphenoxy)acetate
PubChem CID19180722
Molecular FormulaC23H23Br2NO5
Molecular Weight553.25 g/mol
Exact Mass550.99
IUPAC Name3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 2-(4-bromo-2-tert-butylphenoxy)acetate
SMILESCC(C)(C)c1cc(Br)ccc1OCC(=O)OCCCN1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C23H23Br2NO5/c1-23(2,3)18-12-15(25)6-8-19(18)31-13-20(27)30-10-4-9-26-21(28)16-7-5-14(24)11-17(16)22(26)29/h5-8,11-12H,4,9-10,13H2,1-3H3
InChIKeyZSTYCTXLQVWWDN-UHFFFAOYSA-N
XLogP5.12
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.25
LogP ≤ 55.12
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-tert-butylphenoxy)acetate
CID 19180715
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 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 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate
CID 19206107
3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 3,4-dichlorobenzoate
CID 19181966
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methoxybutanamide
CID 33101260
3-(1,3-dioxoisoindol-2-yl)propyl 2-methoxyacetate
CID 110495069
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(2-tert-butylphenyl)urea
CID 108889921
(4-bromo-2-tert-butylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate
CID 17074465
decyl 2-[1-[2-(4-bromo-2-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17093995
ethane;ethyl 2-[4-bromo-2-(trifluoromethyl)phenoxy]acetate
CID 154670957

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 2-(4-bromo-2-tert-butylphenoxy)acetate?
The IUPAC name of 3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 2-(4-bromo-2-tert-butylphenoxy)acetate (CID 19180722) is 3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 2-(4-bromo-2-tert-butylphenoxy)acetate.
What is the SMILES notation for 3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 2-(4-bromo-2-tert-butylphenoxy)acetate?
The canonical SMILES for 3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 2-(4-bromo-2-tert-butylphenoxy)acetate is CC(C)(C)c1cc(Br)ccc1OCC(=O)OCCCN1C(=O)c2ccc(Br)cc2C1=O.
What is the InChIKey of 3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 2-(4-bromo-2-tert-butylphenoxy)acetate?
The InChIKey is ZSTYCTXLQVWWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Br2NO5/c1-23(2,3)18-12-15(25)6-8-19(18)31-13-20(27)30-10-4-9-26-21(28)16-7-5-14(24)11-17(16)22(26)29/h5-8,11-12H,4,9-10,13H2,1-3H3.
What are the key properties of 3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 2-(4-bromo-2-tert-butylphenoxy)acetate?
3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 2-(4-bromo-2-tert-butylphenoxy)acetate has a molecular weight of 553.25 g/mol, XLogP of 5.12, 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-bromo-2-tert-butylphenoxy)acetate is sourced from PubChem (CID 19180722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).