4-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-5-[4-[4-(1-formylcyclopropyl)phenyl]phenyl]-1,2-oxazole-3-carboxamide

C36H42N2O4Si — CID 70975721

About 4-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-5-[4-[4-(1-formylcyclopropyl)phenyl]phenyl]-1,2-oxazole-3-carboxamide

4-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-5-[4-[4-(1-formylcyclopropyl)phenyl]phenyl]-1,2-oxazole-3-carboxamide (PubChem CID 70975721) has the molecular formula C36H42N2O4Si and a molecular weight of 594.83 g/mol. Its IUPAC name is 4-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-5-[4-[4-(1-formylcyclopropyl)phenyl]phenyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-5-[4-[4-(1-formylcyclopropyl)phenyl]phenyl]-1,2-oxazole-3-carboxamide
• PubChem CID: 70975721
• Molecular Formula: C36H42N2O4Si
• Molecular Weight: 594.83 g/mol
• Exact Mass: 594.29
• IUPAC Name: 4-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-5-[4-[4-(1-formylcyclopropyl)phenyl]phenyl]-1,2-oxazole-3-carboxamide
• SMILES: CC(C)(C)[Si](C)(C)OC(CCCc1ccccc1)c1c(C(N)=O)noc1-c1ccc(-c2ccc(C3(C=O)CC3)cc2)cc1
• InChI: InChI=1S/C36H42N2O4Si/c1-35(2,3)43(4,5)42-30(13-9-12-25-10-7-6-8-11-25)31-32(34(37)40)38-41-33(31)28-16-14-26(15-17-28)27-18-20-29(21-19-27)36(24-39)22-23-36/h6-8,10-11,14-21,24,30H,9,12-13,22-23H2,1-5H3,(H2,37,40)
• InChIKey: SNGHFSRSMPMHKI-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 95.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.83
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-5-[4-[4-(1-formylcyclopropyl)phenyl]phenyl]-1,2-oxazole-3-carboxamide?

The IUPAC name of 4-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-5-[4-[4-(1-formylcyclopropyl)phenyl]phenyl]-1,2-oxazole-3-carboxamide (CID 70975721) is 4-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-5-[4-[4-(1-formylcyclopropyl)phenyl]phenyl]-1,2-oxazole-3-carboxamide.

What is the SMILES notation for 4-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-5-[4-[4-(1-formylcyclopropyl)phenyl]phenyl]-1,2-oxazole-3-carboxamide?

The canonical SMILES for 4-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-5-[4-[4-(1-formylcyclopropyl)phenyl]phenyl]-1,2-oxazole-3-carboxamide is CC(C)(C)[Si](C)(C)OC(CCCc1ccccc1)c1c(C(N)=O)noc1-c1ccc(-c2ccc(C3(C=O)CC3)cc2)cc1.

What is the InChIKey of 4-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-5-[4-[4-(1-formylcyclopropyl)phenyl]phenyl]-1,2-oxazole-3-carboxamide?

The InChIKey is SNGHFSRSMPMHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N2O4Si/c1-35(2,3)43(4,5)42-30(13-9-12-25-10-7-6-8-11-25)31-32(34(37)40)38-41-33(31)28-16-14-26(15-17-28)27-18-20-29(21-19-27)36(24-39)22-23-36/h6-8,10-11,14-21,24,30H,9,12-13,22-23H2,1-5H3,(H2,37,40).

What are the key properties of 4-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-5-[4-[4-(1-formylcyclopropyl)phenyl]phenyl]-1,2-oxazole-3-carboxamide?

4-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-5-[4-[4-(1-formylcyclopropyl)phenyl]phenyl]-1,2-oxazole-3-carboxamide has a molecular weight of 594.83 g/mol, XLogP of 8.42, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-5-[4-[4-(1-formylcyclopropyl)phenyl]phenyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 70975721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).