3-(1,3-dioxoisoindol-2-yl)-2-[4-tri(propan-2-yl)silyloxyphenyl]propanoic acid

C26H33NO5Si — CID 66599601

IUPAC3-(1,3-dioxoisoindol-2-yl)-2-[4-tri(propan-2-yl)silyloxyphenyl]propanoic acid
SMILESCC(C)[Si](Oc1ccc(C(CN2C(=O)c3ccccc3C2=O)C(=O)O)cc1)(C(C)C)C(C)C
InChIInChI=1S/C26H33NO5Si/c1-16(2)33(17(3)4,18(5)6)32-20-13-11-19(12-14-20)23(26(30)31)15-27-24(28)21-9-7-8-10-22(21)25(27)29/h7-14,16-18,23H,15H2,1-6H3,(H,30,31)
InChIKeyLCTKVUQORMJSGB-UHFFFAOYSA-N
MW467.64 g/mol
LogP5.71
Rot. Bonds9

About 3-(1,3-dioxoisoindol-2-yl)-2-[4-tri(propan-2-yl)silyloxyphenyl]propanoic acid

3-(1,3-dioxoisoindol-2-yl)-2-[4-tri(propan-2-yl)silyloxyphenyl]propanoic acid (PubChem CID 66599601) has the molecular formula C26H33NO5Si and a molecular weight of 467.64 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)-2-[4-tri(propan-2-yl)silyloxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)-2-[4-tri(propan-2-yl)silyloxyphenyl]propanoic acid
PubChem CID66599601
Molecular FormulaC26H33NO5Si
Molecular Weight467.64 g/mol
Exact Mass467.21
IUPAC Name3-(1,3-dioxoisoindol-2-yl)-2-[4-tri(propan-2-yl)silyloxyphenyl]propanoic acid
SMILESCC(C)[Si](Oc1ccc(C(CN2C(=O)c3ccccc3C2=O)C(=O)O)cc1)(C(C)C)C(C)C
InChIInChI=1S/C26H33NO5Si/c1-16(2)33(17(3)4,18(5)6)32-20-13-11-19(12-14-20)23(26(30)31)15-27-24(28)21-9-7-8-10-22(21)25(27)29/h7-14,16-18,23H,15H2,1-6H3,(H,30,31)
InChIKeyLCTKVUQORMJSGB-UHFFFAOYSA-N
XLogP5.71
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.64
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-(1,3-dioxoisoindol-2-yl)-2-(4-methoxyphenyl)propanoic acid
CID 102005725
methyl 3-(1,3-dioxoisoindol-2-yl)-2-(4-iodophenyl)propanoate
CID 167019726
2-[(1,3-dioxoisoindol-2-yl)methyl]-3-methylbutanoic acid
CID 65222152
2-(2-phenylpropyl)isoindole-1,3-dione
CID 10869184
(2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropanoic acid
CID 67719573
3-(1,3-dioxoisoindol-2-yl)-2-naphthalen-1-ylpropanoic acid
CID 10831354
[(2R)-1-(1,3-dioxoisoindol-2-yl)propan-2-yl] acetate
CID 14714940
(2R)-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]butanoic acid
CID 92953781
[(1R)-2-(1,3-dioxoisoindol-2-yl)-1-[4-[(2S)-2-methylbutoxy]phenyl]ethyl]carbamic acid
CID 67073733
methane;methyl acetate;2-(2-methylpropyl)isoindole-1,3-dione
CID 159386975
3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-phenylpropanoic acid
CID 54772530
3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methylpentanoic acid
CID 71583338

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-2-[4-tri(propan-2-yl)silyloxyphenyl]propanoic acid?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-2-[4-tri(propan-2-yl)silyloxyphenyl]propanoic acid (CID 66599601) is 3-(1,3-dioxoisoindol-2-yl)-2-[4-tri(propan-2-yl)silyloxyphenyl]propanoic acid.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)-2-[4-tri(propan-2-yl)silyloxyphenyl]propanoic acid?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)-2-[4-tri(propan-2-yl)silyloxyphenyl]propanoic acid is CC(C)[Si](Oc1ccc(C(CN2C(=O)c3ccccc3C2=O)C(=O)O)cc1)(C(C)C)C(C)C.
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)-2-[4-tri(propan-2-yl)silyloxyphenyl]propanoic acid?
The InChIKey is LCTKVUQORMJSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO5Si/c1-16(2)33(17(3)4,18(5)6)32-20-13-11-19(12-14-20)23(26(30)31)15-27-24(28)21-9-7-8-10-22(21)25(27)29/h7-14,16-18,23H,15H2,1-6H3,(H,30,31).
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)-2-[4-tri(propan-2-yl)silyloxyphenyl]propanoic acid?
3-(1,3-dioxoisoindol-2-yl)-2-[4-tri(propan-2-yl)silyloxyphenyl]propanoic acid has a molecular weight of 467.64 g/mol, XLogP of 5.71, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxoisoindol-2-yl)-2-[4-tri(propan-2-yl)silyloxyphenyl]propanoic acid is sourced from PubChem (CID 66599601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).