3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 3-(4-tert-butylphenyl)propanoate

C24H26BrNO4 — CID 19221375

IUPAC3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 3-(4-tert-butylphenyl)propanoate
SMILESCC(C)(C)c1ccc(CCC(=O)OCCCN2C(=O)c3ccc(Br)cc3C2=O)cc1
InChIInChI=1S/C24H26BrNO4/c1-24(2,3)17-8-5-16(6-9-17)7-12-21(27)30-14-4-13-26-22(28)19-11-10-18(25)15-20(19)23(26)29/h5-6,8-11,15H,4,7,12-14H2,1-3H3
InChIKeyWRPNXFNJQZWSFC-UHFFFAOYSA-N
MW472.38 g/mol
LogP4.91
Rot. Bonds7

About 3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 3-(4-tert-butylphenyl)propanoate

3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 3-(4-tert-butylphenyl)propanoate (PubChem CID 19221375) has the molecular formula C24H26BrNO4 and a molecular weight of 472.38 g/mol. Its IUPAC name is 3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 3-(4-tert-butylphenyl)propanoate.

Molecular Properties

Compound Name3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 3-(4-tert-butylphenyl)propanoate
PubChem CID19221375
Molecular FormulaC24H26BrNO4
Molecular Weight472.38 g/mol
Exact Mass471.10
IUPAC Name3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 3-(4-tert-butylphenyl)propanoate
SMILESCC(C)(C)c1ccc(CCC(=O)OCCCN2C(=O)c3ccc(Br)cc3C2=O)cc1
InChIInChI=1S/C24H26BrNO4/c1-24(2,3)17-8-5-16(6-9-17)7-12-21(27)30-14-4-13-26-22(28)19-11-10-18(25)15-20(19)23(26)29/h5-6,8-11,15H,4,7,12-14H2,1-3H3
InChIKeyWRPNXFNJQZWSFC-UHFFFAOYSA-N
XLogP4.91
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.38
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(1,3-dioxoisoindol-2-yl)propyl 3-(4-methylphenyl)propanoate
CID 110495074
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 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate
CID 19206107
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methoxybutanamide
CID 33101260
5-bromo-2-[2-(4-hydroxyphenyl)ethyl]isoindole-1,3-dione
CID 61017162
3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 3,4-dichlorobenzoate
CID 19181966
4-(5-bromo-1,3-dioxoisoindol-2-yl)butanethioamide
CID 62667369
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 2-(3-methyl-4-nitrophenoxy)acetate
CID 2072660
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-[4-(difluoromethoxy)phenyl]ethyl]butanamide
CID 55385257
2-(1,3-dioxoisoindol-2-yl)ethyl 3-(4-ethoxyphenyl)propanoate
CID 19226189

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 3-(4-tert-butylphenyl)propanoate?
The IUPAC name of 3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 3-(4-tert-butylphenyl)propanoate (CID 19221375) is 3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 3-(4-tert-butylphenyl)propanoate.
What is the SMILES notation for 3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 3-(4-tert-butylphenyl)propanoate?
The canonical SMILES for 3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 3-(4-tert-butylphenyl)propanoate is CC(C)(C)c1ccc(CCC(=O)OCCCN2C(=O)c3ccc(Br)cc3C2=O)cc1.
What is the InChIKey of 3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 3-(4-tert-butylphenyl)propanoate?
The InChIKey is WRPNXFNJQZWSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrNO4/c1-24(2,3)17-8-5-16(6-9-17)7-12-21(27)30-14-4-13-26-22(28)19-11-10-18(25)15-20(19)23(26)29/h5-6,8-11,15H,4,7,12-14H2,1-3H3.
What are the key properties of 3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 3-(4-tert-butylphenyl)propanoate?
3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 3-(4-tert-butylphenyl)propanoate has a molecular weight of 472.38 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 3-(4-tert-butylphenyl)propanoate is sourced from PubChem (CID 19221375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).