2-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-1-oxo-2-(2-phenylethyl)-3H-isoindol-5-yl]acetaldehyde

C25H33NO4Si — CID 174040499

IUPAC2-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-1-oxo-2-(2-phenylethyl)-3H-isoindol-5-yl]acetaldehyde
SMILESCOc1cc2c(c(O[Si](C)(C)C(C)(C)C)c1CC=O)CN(CCc1ccccc1)C2=O
InChIInChI=1S/C25H33NO4Si/c1-25(2,3)31(5,6)30-23-19(13-15-27)22(29-4)16-20-21(23)17-26(24(20)28)14-12-18-10-8-7-9-11-18/h7-11,15-16H,12-14,17H2,1-6H3
InChIKeyQNPKDEYCQVSMMN-UHFFFAOYSA-N
MW439.63 g/mol
LogP5.02
Rot. Bonds8

About 2-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-1-oxo-2-(2-phenylethyl)-3H-isoindol-5-yl]acetaldehyde

2-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-1-oxo-2-(2-phenylethyl)-3H-isoindol-5-yl]acetaldehyde (PubChem CID 174040499) has the molecular formula C25H33NO4Si and a molecular weight of 439.63 g/mol. Its IUPAC name is 2-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-1-oxo-2-(2-phenylethyl)-3H-isoindol-5-yl]acetaldehyde.

Molecular Properties

Compound Name2-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-1-oxo-2-(2-phenylethyl)-3H-isoindol-5-yl]acetaldehyde
PubChem CID174040499
Molecular FormulaC25H33NO4Si
Molecular Weight439.63 g/mol
Exact Mass439.22
IUPAC Name2-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-1-oxo-2-(2-phenylethyl)-3H-isoindol-5-yl]acetaldehyde
SMILESCOc1cc2c(c(O[Si](C)(C)C(C)(C)C)c1CC=O)CN(CCc1ccccc1)C2=O
InChIInChI=1S/C25H33NO4Si/c1-25(2,3)31(5,6)30-23-19(13-15-27)22(29-4)16-20-21(23)17-26(24(20)28)14-12-18-10-8-7-9-11-18/h7-11,15-16H,12-14,17H2,1-6H3
InChIKeyQNPKDEYCQVSMMN-UHFFFAOYSA-N
XLogP5.02
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.63
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-1-oxo-2-(2-phenylethyl)-3H-isoindol-5-yl]acetaldehyde?
The IUPAC name of 2-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-1-oxo-2-(2-phenylethyl)-3H-isoindol-5-yl]acetaldehyde (CID 174040499) is 2-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-1-oxo-2-(2-phenylethyl)-3H-isoindol-5-yl]acetaldehyde.
What is the SMILES notation for 2-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-1-oxo-2-(2-phenylethyl)-3H-isoindol-5-yl]acetaldehyde?
The canonical SMILES for 2-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-1-oxo-2-(2-phenylethyl)-3H-isoindol-5-yl]acetaldehyde is COc1cc2c(c(O[Si](C)(C)C(C)(C)C)c1CC=O)CN(CCc1ccccc1)C2=O.
What is the InChIKey of 2-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-1-oxo-2-(2-phenylethyl)-3H-isoindol-5-yl]acetaldehyde?
The InChIKey is QNPKDEYCQVSMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO4Si/c1-25(2,3)31(5,6)30-23-19(13-15-27)22(29-4)16-20-21(23)17-26(24(20)28)14-12-18-10-8-7-9-11-18/h7-11,15-16H,12-14,17H2,1-6H3.
What are the key properties of 2-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-1-oxo-2-(2-phenylethyl)-3H-isoindol-5-yl]acetaldehyde?
2-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-1-oxo-2-(2-phenylethyl)-3H-isoindol-5-yl]acetaldehyde has a molecular weight of 439.63 g/mol, XLogP of 5.02, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-1-oxo-2-(2-phenylethyl)-3H-isoindol-5-yl]acetaldehyde is sourced from PubChem (CID 174040499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).