5-[5-[1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-4-yl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile

C28H34N2O3Si — CID 58355017

IUPAC5-[5-[1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-4-yl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(-c2ncc(-c3cccc4c3CCC4O[Si](C)(C)C(C)(C)C)o2)cc1C#N
InChIInChI=1S/C28H34N2O3Si/c1-18(2)31-24-13-11-19(15-20(24)16-29)27-30-17-26(32-27)23-10-8-9-22-21(23)12-14-25(22)33-34(6,7)28(3,4)5/h8-11,13,15,17-18,25H,12,14H2,1-7H3
InChIKeyKWCQCHVPAYOWMN-UHFFFAOYSA-N
MW474.68 g/mol
LogP7.68
Rot. Bonds6

About 5-[5-[1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-4-yl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile

5-[5-[1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-4-yl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile (PubChem CID 58355017) has the molecular formula C28H34N2O3Si and a molecular weight of 474.68 g/mol. Its IUPAC name is 5-[5-[1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-4-yl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name5-[5-[1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-4-yl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile
PubChem CID58355017
Molecular FormulaC28H34N2O3Si
Molecular Weight474.68 g/mol
Exact Mass474.23
IUPAC Name5-[5-[1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-4-yl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(-c2ncc(-c3cccc4c3CCC4O[Si](C)(C)C(C)(C)C)o2)cc1C#N
InChIInChI=1S/C28H34N2O3Si/c1-18(2)31-24-13-11-19(15-20(24)16-29)27-30-17-26(32-27)23-10-8-9-22-21(23)12-14-25(22)33-34(6,7)28(3,4)5/h8-11,13,15,17-18,25H,12,14H2,1-7H3
InChIKeyKWCQCHVPAYOWMN-UHFFFAOYSA-N
XLogP7.68
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.68
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-4-yl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile?
The IUPAC name of 5-[5-[1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-4-yl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile (CID 58355017) is 5-[5-[1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-4-yl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile.
What is the SMILES notation for 5-[5-[1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-4-yl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile?
The canonical SMILES for 5-[5-[1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-4-yl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile is CC(C)Oc1ccc(-c2ncc(-c3cccc4c3CCC4O[Si](C)(C)C(C)(C)C)o2)cc1C#N.
What is the InChIKey of 5-[5-[1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-4-yl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile?
The InChIKey is KWCQCHVPAYOWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O3Si/c1-18(2)31-24-13-11-19(15-20(24)16-29)27-30-17-26(32-27)23-10-8-9-22-21(23)12-14-25(22)33-34(6,7)28(3,4)5/h8-11,13,15,17-18,25H,12,14H2,1-7H3.
What are the key properties of 5-[5-[1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-4-yl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile?
5-[5-[1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-4-yl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile has a molecular weight of 474.68 g/mol, XLogP of 7.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-4-yl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 58355017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).