methyl 6-[2-[1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(phenoxymethyl)phenyl]propyl]-1,3-oxazol-5-yl]pyridine-3-carboxylate

C32H38N2O5Si — CID 24800166

IUPACmethyl 6-[2-[1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(phenoxymethyl)phenyl]propyl]-1,3-oxazol-5-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(-c2cnc(C(CCc3ccc(COc4ccccc4)cc3)O[Si](C)(C)C(C)(C)C)o2)nc1
InChIInChI=1S/C32H38N2O5Si/c1-32(2,3)40(5,6)39-28(30-34-21-29(38-30)27-18-17-25(20-33-27)31(35)36-4)19-16-23-12-14-24(15-13-23)22-37-26-10-8-7-9-11-26/h7-15,17-18,20-21,28H,16,19,22H2,1-6H3
InChIKeyCRJUJUFZXAQSHN-UHFFFAOYSA-N
MW558.75 g/mol
LogP7.80
Rot. Bonds11

About methyl 6-[2-[1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(phenoxymethyl)phenyl]propyl]-1,3-oxazol-5-yl]pyridine-3-carboxylate

methyl 6-[2-[1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(phenoxymethyl)phenyl]propyl]-1,3-oxazol-5-yl]pyridine-3-carboxylate (PubChem CID 24800166) has the molecular formula C32H38N2O5Si and a molecular weight of 558.75 g/mol. Its IUPAC name is methyl 6-[2-[1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(phenoxymethyl)phenyl]propyl]-1,3-oxazol-5-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-[1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(phenoxymethyl)phenyl]propyl]-1,3-oxazol-5-yl]pyridine-3-carboxylate
PubChem CID24800166
Molecular FormulaC32H38N2O5Si
Molecular Weight558.75 g/mol
Exact Mass558.25
IUPAC Namemethyl 6-[2-[1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(phenoxymethyl)phenyl]propyl]-1,3-oxazol-5-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(-c2cnc(C(CCc3ccc(COc4ccccc4)cc3)O[Si](C)(C)C(C)(C)C)o2)nc1
InChIInChI=1S/C32H38N2O5Si/c1-32(2,3)40(5,6)39-28(30-34-21-29(38-30)27-18-17-25(20-33-27)31(35)36-4)19-16-23-12-14-24(15-13-23)22-37-26-10-8-7-9-11-26/h7-15,17-18,20-21,28H,16,19,22H2,1-6H3
InChIKeyCRJUJUFZXAQSHN-UHFFFAOYSA-N
XLogP7.80
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.75
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 methyl 6-[2-[1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(phenoxymethyl)phenyl]propyl]-1,3-oxazol-5-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[2-[1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(phenoxymethyl)phenyl]propyl]-1,3-oxazol-5-yl]pyridine-3-carboxylate (CID 24800166) is methyl 6-[2-[1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(phenoxymethyl)phenyl]propyl]-1,3-oxazol-5-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[2-[1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(phenoxymethyl)phenyl]propyl]-1,3-oxazol-5-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[2-[1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(phenoxymethyl)phenyl]propyl]-1,3-oxazol-5-yl]pyridine-3-carboxylate is COC(=O)c1ccc(-c2cnc(C(CCc3ccc(COc4ccccc4)cc3)O[Si](C)(C)C(C)(C)C)o2)nc1.
What is the InChIKey of methyl 6-[2-[1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(phenoxymethyl)phenyl]propyl]-1,3-oxazol-5-yl]pyridine-3-carboxylate?
The InChIKey is CRJUJUFZXAQSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N2O5Si/c1-32(2,3)40(5,6)39-28(30-34-21-29(38-30)27-18-17-25(20-33-27)31(35)36-4)19-16-23-12-14-24(15-13-23)22-37-26-10-8-7-9-11-26/h7-15,17-18,20-21,28H,16,19,22H2,1-6H3.
What are the key properties of methyl 6-[2-[1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(phenoxymethyl)phenyl]propyl]-1,3-oxazol-5-yl]pyridine-3-carboxylate?
methyl 6-[2-[1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(phenoxymethyl)phenyl]propyl]-1,3-oxazol-5-yl]pyridine-3-carboxylate has a molecular weight of 558.75 g/mol, XLogP of 7.80, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-[1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(phenoxymethyl)phenyl]propyl]-1,3-oxazol-5-yl]pyridine-3-carboxylate is sourced from PubChem (CID 24800166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).