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

C32H44F4NO6P — CID 59407612

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

ditert-butyl [4-[2-[4-[3-(4-fluoro-3-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate (PubChem CID 59407612) has the molecular formula C32H44F4NO6P and a molecular weight of 645.67 g/mol. Its IUPAC name is ditert-butyl [4-[2-[4-[3-(4-fluoro-3-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate.

Molecular Properties

• Compound Name: ditert-butyl [4-[2-[4-[3-(4-fluoro-3-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate
• PubChem CID: 59407612
• Molecular Formula: C32H44F4NO6P
• Molecular Weight: 645.67 g/mol
• Exact Mass: 645.28
• IUPAC Name: ditert-butyl [4-[2-[4-[3-(4-fluoro-3-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate
• SMILES: CC1=NC(CCc2ccc(OCCCc3ccc(F)c(C)c3)c(C(F)(F)F)c2)(COP(=O)(OC(C)(C)C)OC(C)(C)C)CO1
• InChI: InChI=1S/C32H44F4NO6P/c1-22-18-24(11-13-27(22)33)10-9-17-39-28-14-12-25(19-26(28)32(34,35)36)15-16-31(20-40-23(2)37-31)21-41-44(38,42-29(3,4)5)43-30(6,7)8/h11-14,18-19H,9-10,15-17,20-21H2,1-8H3
• InChIKey: PZSMXYVLBDHJLW-UHFFFAOYSA-N
• XLogP: 9.04
• TPSA: 75.58 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.67
LogP ≤ 5	9.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 [4-[2-[4-[3-(4-fluoro-3-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate?

The IUPAC name of ditert-butyl [4-[2-[4-[3-(4-fluoro-3-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate (CID 59407612) is ditert-butyl [4-[2-[4-[3-(4-fluoro-3-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate.

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

The canonical SMILES for ditert-butyl [4-[2-[4-[3-(4-fluoro-3-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate is CC1=NC(CCc2ccc(OCCCc3ccc(F)c(C)c3)c(C(F)(F)F)c2)(COP(=O)(OC(C)(C)C)OC(C)(C)C)CO1.

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

The InChIKey is PZSMXYVLBDHJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44F4NO6P/c1-22-18-24(11-13-27(22)33)10-9-17-39-28-14-12-25(19-26(28)32(34,35)36)15-16-31(20-40-23(2)37-31)21-41-44(38,42-29(3,4)5)43-30(6,7)8/h11-14,18-19H,9-10,15-17,20-21H2,1-8H3.

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

ditert-butyl [4-[2-[4-[3-(4-fluoro-3-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate has a molecular weight of 645.67 g/mol, XLogP of 9.04, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl [4-[2-[4-[3-(4-fluoro-3-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate is sourced from PubChem (CID 59407612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).