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

C32H45F3NO5P — CID 143349359

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

ditert-butyl [2-methyl-4-[2-[4-[4-[4-(trifluoromethyl)phenyl]butyl]phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphate (PubChem CID 143349359) has the molecular formula C32H45F3NO5P and a molecular weight of 611.68 g/mol. Its IUPAC name is ditert-butyl [2-methyl-4-[2-[4-[4-[4-(trifluoromethyl)phenyl]butyl]phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphate.

Molecular Properties

• Compound Name: ditert-butyl [2-methyl-4-[2-[4-[4-[4-(trifluoromethyl)phenyl]butyl]phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphate
• PubChem CID: 143349359
• Molecular Formula: C32H45F3NO5P
• Molecular Weight: 611.68 g/mol
• Exact Mass: 611.30
• IUPAC Name: ditert-butyl [2-methyl-4-[2-[4-[4-[4-(trifluoromethyl)phenyl]butyl]phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphate
• SMILES: CC1=NC(CCc2ccc(CCCCc3ccc(C(F)(F)F)cc3)cc2)(COP(=O)(OC(C)(C)C)OC(C)(C)C)CO1
• InChI: InChI=1S/C32H45F3NO5P/c1-24-36-31(22-38-24,23-39-42(37,40-29(2,3)4)41-30(5,6)7)21-20-27-14-12-25(13-15-27)10-8-9-11-26-16-18-28(19-17-26)32(33,34)35/h12-19H,8-11,20-23H2,1-7H3
• InChIKey: ZNBHZFKYPTZZRT-UHFFFAOYSA-N
• XLogP: 9.15
• TPSA: 66.35 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.68
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	0
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 ditert-butyl [2-methyl-4-[2-[4-[4-[4-(trifluoromethyl)phenyl]butyl]phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphate?

The IUPAC name of ditert-butyl [2-methyl-4-[2-[4-[4-[4-(trifluoromethyl)phenyl]butyl]phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphate (CID 143349359) is ditert-butyl [2-methyl-4-[2-[4-[4-[4-(trifluoromethyl)phenyl]butyl]phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphate.

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

The canonical SMILES for ditert-butyl [2-methyl-4-[2-[4-[4-[4-(trifluoromethyl)phenyl]butyl]phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphate is CC1=NC(CCc2ccc(CCCCc3ccc(C(F)(F)F)cc3)cc2)(COP(=O)(OC(C)(C)C)OC(C)(C)C)CO1.

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

The InChIKey is ZNBHZFKYPTZZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45F3NO5P/c1-24-36-31(22-38-24,23-39-42(37,40-29(2,3)4)41-30(5,6)7)21-20-27-14-12-25(13-15-27)10-8-9-11-26-16-18-28(19-17-26)32(33,34)35/h12-19H,8-11,20-23H2,1-7H3.

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

ditert-butyl [2-methyl-4-[2-[4-[4-[4-(trifluoromethyl)phenyl]butyl]phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphate has a molecular weight of 611.68 g/mol, XLogP of 9.15, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl [2-methyl-4-[2-[4-[4-[4-(trifluoromethyl)phenyl]butyl]phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphate is sourced from PubChem (CID 143349359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).