4-(ditert-butylphosphoryloxymethyl)-2-methyl-4-[2-[4-[3-(4-phenylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazole

C37H47F3NO4P — CID 66593932

About 4-(ditert-butylphosphoryloxymethyl)-2-methyl-4-[2-[4-[3-(4-phenylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazole

4-(ditert-butylphosphoryloxymethyl)-2-methyl-4-[2-[4-[3-(4-phenylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazole (PubChem CID 66593932) has the molecular formula C37H47F3NO4P and a molecular weight of 657.75 g/mol. Its IUPAC name is 4-(ditert-butylphosphoryloxymethyl)-2-methyl-4-[2-[4-[3-(4-phenylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazole.

Molecular Properties

• Compound Name: 4-(ditert-butylphosphoryloxymethyl)-2-methyl-4-[2-[4-[3-(4-phenylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazole
• PubChem CID: 66593932
• Molecular Formula: C37H47F3NO4P
• Molecular Weight: 657.75 g/mol
• Exact Mass: 657.32
• IUPAC Name: 4-(ditert-butylphosphoryloxymethyl)-2-methyl-4-[2-[4-[3-(4-phenylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazole
• SMILES: CC1=NC(CCc2ccc(OCCCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)(COP(=O)(C(C)(C)C)C(C)(C)C)CO1
• InChI: InChI=1S/C37H47F3NO4P/c1-27-41-36(25-44-27,26-45-46(42,34(2,3)4)35(5,6)7)22-21-29-17-20-33(32(24-29)37(38,39)40)43-23-11-12-28-15-18-31(19-16-28)30-13-9-8-10-14-30/h8-10,13-20,24H,11-12,21-23,25-26H2,1-7H3
• InChIKey: VQTDACRYEYUADD-UHFFFAOYSA-N
• XLogP: 10.40
• TPSA: 57.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.75
LogP ≤ 5	10.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(ditert-butylphosphoryloxymethyl)-2-methyl-4-[2-[4-[3-(4-phenylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazole?

The IUPAC name of 4-(ditert-butylphosphoryloxymethyl)-2-methyl-4-[2-[4-[3-(4-phenylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazole (CID 66593932) is 4-(ditert-butylphosphoryloxymethyl)-2-methyl-4-[2-[4-[3-(4-phenylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazole.

What is the SMILES notation for 4-(ditert-butylphosphoryloxymethyl)-2-methyl-4-[2-[4-[3-(4-phenylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazole?

The canonical SMILES for 4-(ditert-butylphosphoryloxymethyl)-2-methyl-4-[2-[4-[3-(4-phenylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazole is CC1=NC(CCc2ccc(OCCCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)(COP(=O)(C(C)(C)C)C(C)(C)C)CO1.

What is the InChIKey of 4-(ditert-butylphosphoryloxymethyl)-2-methyl-4-[2-[4-[3-(4-phenylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazole?

The InChIKey is VQTDACRYEYUADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47F3NO4P/c1-27-41-36(25-44-27,26-45-46(42,34(2,3)4)35(5,6)7)22-21-29-17-20-33(32(24-29)37(38,39)40)43-23-11-12-28-15-18-31(19-16-28)30-13-9-8-10-14-30/h8-10,13-20,24H,11-12,21-23,25-26H2,1-7H3.

What are the key properties of 4-(ditert-butylphosphoryloxymethyl)-2-methyl-4-[2-[4-[3-(4-phenylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazole?

4-(ditert-butylphosphoryloxymethyl)-2-methyl-4-[2-[4-[3-(4-phenylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazole has a molecular weight of 657.75 g/mol, XLogP of 10.40, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(ditert-butylphosphoryloxymethyl)-2-methyl-4-[2-[4-[3-(4-phenylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazole is sourced from PubChem (CID 66593932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).