tert-butyl 2-[4-(5-bromo-3-oxo-1H-isoindol-2-yl)phenyl]propanoate;tert-butyl 2-[4-(3-oxo-5-prop-1-enyl-1H-isoindol-2-yl)phenyl]propanoate;[(Z)-prop-1-enyl]boronic acid

C48H56BBrN2O8 — CID 159380281

IUPACtert-butyl 2-[4-(5-bromo-3-oxo-1H-isoindol-2-yl)phenyl]propanoate;tert-butyl 2-[4-(3-oxo-5-prop-1-enyl-1H-isoindol-2-yl)phenyl]propanoate;[(Z)-prop-1-enyl]boronic acid
SMILESC/C=C\B(O)O.CC(C(=O)OC(C)(C)C)c1ccc(N2Cc3ccc(Br)cc3C2=O)cc1.CC=Cc1ccc2c(c1)C(=O)N(c1ccc(C(C)C(=O)OC(C)(C)C)cc1)C2
InChIInChI=1S/C24H27NO3.C21H22BrNO3.C3H7BO2/c1-6-7-17-8-9-19-15-25(22(26)21(19)14-17)20-12-10-18(11-13-20)16(2)23(27)28-24(3,4)5;1-13(20(25)26-21(2,3)4)14-6-9-17(10-7-14)23-12-15-5-8-16(22)11-18(15)19(23)24;1-2-3-4(5)6/h6-14,16H,15H2,1-5H3;5-11,13H,12H2,1-4H3;2-3,5-6H,1H3/b;;3-2-
InChIKeyLKUYZVWLDDEFFB-ZDEJHZIXSA-N
MW879.70 g/mol
LogP9.95
Rot. Bonds8

About tert-butyl 2-[4-(5-bromo-3-oxo-1H-isoindol-2-yl)phenyl]propanoate;tert-butyl 2-[4-(3-oxo-5-prop-1-enyl-1H-isoindol-2-yl)phenyl]propanoate;[(Z)-prop-1-enyl]boronic acid

tert-butyl 2-[4-(5-bromo-3-oxo-1H-isoindol-2-yl)phenyl]propanoate;tert-butyl 2-[4-(3-oxo-5-prop-1-enyl-1H-isoindol-2-yl)phenyl]propanoate;[(Z)-prop-1-enyl]boronic acid (PubChem CID 159380281) has the molecular formula C48H56BBrN2O8 and a molecular weight of 879.70 g/mol. Its IUPAC name is tert-butyl 2-[4-(5-bromo-3-oxo-1H-isoindol-2-yl)phenyl]propanoate;tert-butyl 2-[4-(3-oxo-5-prop-1-enyl-1H-isoindol-2-yl)phenyl]propanoate;[(Z)-prop-1-enyl]boronic acid.

Molecular Properties

Compound Nametert-butyl 2-[4-(5-bromo-3-oxo-1H-isoindol-2-yl)phenyl]propanoate;tert-butyl 2-[4-(3-oxo-5-prop-1-enyl-1H-isoindol-2-yl)phenyl]propanoate;[(Z)-prop-1-enyl]boronic acid
PubChem CID159380281
Molecular FormulaC48H56BBrN2O8
Molecular Weight879.70 g/mol
Exact Mass878.33
IUPAC Nametert-butyl 2-[4-(5-bromo-3-oxo-1H-isoindol-2-yl)phenyl]propanoate;tert-butyl 2-[4-(3-oxo-5-prop-1-enyl-1H-isoindol-2-yl)phenyl]propanoate;[(Z)-prop-1-enyl]boronic acid
SMILESC/C=C\B(O)O.CC(C(=O)OC(C)(C)C)c1ccc(N2Cc3ccc(Br)cc3C2=O)cc1.CC=Cc1ccc2c(c1)C(=O)N(c1ccc(C(C)C(=O)OC(C)(C)C)cc1)C2
InChIInChI=1S/C24H27NO3.C21H22BrNO3.C3H7BO2/c1-6-7-17-8-9-19-15-25(22(26)21(19)14-17)20-12-10-18(11-13-20)16(2)23(27)28-24(3,4)5;1-13(20(25)26-21(2,3)4)14-6-9-17(10-7-14)23-12-15-5-8-16(22)11-18(15)19(23)24;1-2-3-4(5)6/h6-14,16H,15H2,1-5H3;5-11,13H,12H2,1-4H3;2-3,5-6H,1H3/b;;3-2-
InChIKeyLKUYZVWLDDEFFB-ZDEJHZIXSA-N
XLogP9.95
TPSA133.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.70
LogP ≤ 59.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[4-(5-bromo-3-oxo-1H-isoindol-2-yl)phenyl]propanoate;tert-butyl 2-[4-(3-oxo-5-prop-1-enyl-1H-isoindol-2-yl)phenyl]propanoate;[(Z)-prop-1-enyl]boronic acid with MolForge

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Related Compounds

tert-butyl 2-[4-[3-oxo-5-[(Z)-prop-1-enyl]-1H-isoindol-2-yl]phenyl]propanoate;ethane
CID 143544823
tert-butyl 2-[4-(5-benzyl-3-oxo-1H-isoindol-2-yl)phenyl]propanoate
CID 159897298
tert-butyl 2-(5-bromo-3-oxo-1H-isoindol-2-yl)butanoate
CID 170061360
2-[4-[1-hydroxy-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]phenyl]-6-(4-methylphenyl)-3H-isoindol-1-one
CID 143544825
[[(E)-but-2-en-2-yl]oxy-fluoromethyl]phosphane;tert-butyl 2-[4-(3-methyl-4-methylidene-2-oxopyrrolidin-1-yl)phenyl]propanoate
CID 143544590
tert-butyl (2R)-2-(4-aminophenyl)propanoate
CID 177349025
5-bromo-2-(4-hydroxyphenyl)-3H-isoindol-1-one
CID 71427499
6-amino-2-(3-bromophenyl)-3H-isoindol-1-one
CID 82165752
5-bromo-2-(4-methylphenyl)-3H-isoindol-1-one
CID 144618984
tert-butyl 2-(4-chlorophenyl)propanoate
CID 22592402
tert-butyl 1'-(4-bromophenyl)-6-hydroxy-2'-oxospiro[3H-indole-2,3'-pyrrolidine]-1-carboxylate;methanol
CID 145438950
tert-butyl (2S)-2-(4-carbamoylphenyl)propanoate
CID 174465527

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(5-bromo-3-oxo-1H-isoindol-2-yl)phenyl]propanoate;tert-butyl 2-[4-(3-oxo-5-prop-1-enyl-1H-isoindol-2-yl)phenyl]propanoate;[(Z)-prop-1-enyl]boronic acid?
The IUPAC name of tert-butyl 2-[4-(5-bromo-3-oxo-1H-isoindol-2-yl)phenyl]propanoate;tert-butyl 2-[4-(3-oxo-5-prop-1-enyl-1H-isoindol-2-yl)phenyl]propanoate;[(Z)-prop-1-enyl]boronic acid (CID 159380281) is tert-butyl 2-[4-(5-bromo-3-oxo-1H-isoindol-2-yl)phenyl]propanoate;tert-butyl 2-[4-(3-oxo-5-prop-1-enyl-1H-isoindol-2-yl)phenyl]propanoate;[(Z)-prop-1-enyl]boronic acid.
What is the SMILES notation for tert-butyl 2-[4-(5-bromo-3-oxo-1H-isoindol-2-yl)phenyl]propanoate;tert-butyl 2-[4-(3-oxo-5-prop-1-enyl-1H-isoindol-2-yl)phenyl]propanoate;[(Z)-prop-1-enyl]boronic acid?
The canonical SMILES for tert-butyl 2-[4-(5-bromo-3-oxo-1H-isoindol-2-yl)phenyl]propanoate;tert-butyl 2-[4-(3-oxo-5-prop-1-enyl-1H-isoindol-2-yl)phenyl]propanoate;[(Z)-prop-1-enyl]boronic acid is C/C=C\B(O)O.CC(C(=O)OC(C)(C)C)c1ccc(N2Cc3ccc(Br)cc3C2=O)cc1.CC=Cc1ccc2c(c1)C(=O)N(c1ccc(C(C)C(=O)OC(C)(C)C)cc1)C2.
What is the InChIKey of tert-butyl 2-[4-(5-bromo-3-oxo-1H-isoindol-2-yl)phenyl]propanoate;tert-butyl 2-[4-(3-oxo-5-prop-1-enyl-1H-isoindol-2-yl)phenyl]propanoate;[(Z)-prop-1-enyl]boronic acid?
The InChIKey is LKUYZVWLDDEFFB-ZDEJHZIXSA-N. The full InChI is InChI=1S/C24H27NO3.C21H22BrNO3.C3H7BO2/c1-6-7-17-8-9-19-15-25(22(26)21(19)14-17)20-12-10-18(11-13-20)16(2)23(27)28-24(3,4)5;1-13(20(25)26-21(2,3)4)14-6-9-17(10-7-14)23-12-15-5-8-16(22)11-18(15)19(23)24;1-2-3-4(5)6/h6-14,16H,15H2,1-5H3;5-11,13H,12H2,1-4H3;2-3,5-6H,1H3/b;;3-2-.
What are the key properties of tert-butyl 2-[4-(5-bromo-3-oxo-1H-isoindol-2-yl)phenyl]propanoate;tert-butyl 2-[4-(3-oxo-5-prop-1-enyl-1H-isoindol-2-yl)phenyl]propanoate;[(Z)-prop-1-enyl]boronic acid?
tert-butyl 2-[4-(5-bromo-3-oxo-1H-isoindol-2-yl)phenyl]propanoate;tert-butyl 2-[4-(3-oxo-5-prop-1-enyl-1H-isoindol-2-yl)phenyl]propanoate;[(Z)-prop-1-enyl]boronic acid has a molecular weight of 879.70 g/mol, XLogP of 9.95, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(5-bromo-3-oxo-1H-isoindol-2-yl)phenyl]propanoate;tert-butyl 2-[4-(3-oxo-5-prop-1-enyl-1H-isoindol-2-yl)phenyl]propanoate;[(Z)-prop-1-enyl]boronic acid is sourced from PubChem (CID 159380281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).