tert-butyl [4-[2-[4-[3-(4-ethylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl hydrogen phosphate

C29H39F3NO6P — CID 146956733

About tert-butyl [4-[2-[4-[3-(4-ethylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl hydrogen phosphate

tert-butyl [4-[2-[4-[3-(4-ethylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl hydrogen phosphate (PubChem CID 146956733) has the molecular formula C29H39F3NO6P and a molecular weight of 585.60 g/mol. Its IUPAC name is tert-butyl [4-[2-[4-[3-(4-ethylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: tert-butyl [4-[2-[4-[3-(4-ethylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl hydrogen phosphate
• PubChem CID: 146956733
• Molecular Formula: C29H39F3NO6P
• Molecular Weight: 585.60 g/mol
• Exact Mass: 585.25
• IUPAC Name: tert-butyl [4-[2-[4-[3-(4-ethylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl hydrogen phosphate
• SMILES: CCc1ccc(CCCOc2ccc(CCC3(COP(=O)(O)OC(C)(C)C)COC(C)=N3)cc2C(F)(F)F)cc1
• InChI: InChI=1S/C29H39F3NO6P/c1-6-22-9-11-23(12-10-22)8-7-17-36-26-14-13-24(18-25(26)29(30,31)32)15-16-28(19-37-21(2)33-28)20-38-40(34,35)39-27(3,4)5/h9-14,18H,6-8,15-17,19-20H2,1-5H3,(H,34,35)
• InChIKey: AJUBKIKFQARFOR-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 86.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.60
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 tert-butyl [4-[2-[4-[3-(4-ethylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl hydrogen phosphate?

The IUPAC name of tert-butyl [4-[2-[4-[3-(4-ethylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl hydrogen phosphate (CID 146956733) is tert-butyl [4-[2-[4-[3-(4-ethylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl hydrogen phosphate.

What is the SMILES notation for tert-butyl [4-[2-[4-[3-(4-ethylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl hydrogen phosphate?

The canonical SMILES for tert-butyl [4-[2-[4-[3-(4-ethylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl hydrogen phosphate is CCc1ccc(CCCOc2ccc(CCC3(COP(=O)(O)OC(C)(C)C)COC(C)=N3)cc2C(F)(F)F)cc1.

What is the InChIKey of tert-butyl [4-[2-[4-[3-(4-ethylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl hydrogen phosphate?

The InChIKey is AJUBKIKFQARFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39F3NO6P/c1-6-22-9-11-23(12-10-22)8-7-17-36-26-14-13-24(18-25(26)29(30,31)32)15-16-28(19-37-21(2)33-28)20-38-40(34,35)39-27(3,4)5/h9-14,18H,6-8,15-17,19-20H2,1-5H3,(H,34,35).

What are the key properties of tert-butyl [4-[2-[4-[3-(4-ethylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl hydrogen phosphate?

tert-butyl [4-[2-[4-[3-(4-ethylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl hydrogen phosphate has a molecular weight of 585.60 g/mol, XLogP of 7.33, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [4-[2-[4-[3-(4-ethylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl hydrogen phosphate is sourced from PubChem (CID 146956733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).