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

C32H45F3NO6P — CID 59407501

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

ditert-butyl [2-methyl-4-[2-[4-[3-(2-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphate (PubChem CID 59407501) has the molecular formula C32H45F3NO6P and a molecular weight of 627.68 g/mol. Its IUPAC name is ditert-butyl [2-methyl-4-[2-[4-[3-(2-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphate.

Molecular Properties

• Compound Name: ditert-butyl [2-methyl-4-[2-[4-[3-(2-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphate
• PubChem CID: 59407501
• Molecular Formula: C32H45F3NO6P
• Molecular Weight: 627.68 g/mol
• Exact Mass: 627.29
• IUPAC Name: ditert-butyl [2-methyl-4-[2-[4-[3-(2-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphate
• SMILES: CC1=NC(CCc2ccc(OCCCc3ccccc3C)c(C(F)(F)F)c2)(COP(=O)(OC(C)(C)C)OC(C)(C)C)CO1
• InChI: InChI=1S/C32H45F3NO6P/c1-23-12-9-10-13-26(23)14-11-19-38-28-16-15-25(20-27(28)32(33,34)35)17-18-31(21-39-24(2)36-31)22-40-43(37,41-29(3,4)5)42-30(6,7)8/h9-10,12-13,15-16,20H,11,14,17-19,21-22H2,1-8H3
• InChIKey: BCNALCWKOBCHCS-UHFFFAOYSA-N
• XLogP: 8.90
• TPSA: 75.58 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.68
LogP ≤ 5	8.90
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 [2-methyl-4-[2-[4-[3-(2-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphate?

The IUPAC name of ditert-butyl [2-methyl-4-[2-[4-[3-(2-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphate (CID 59407501) is ditert-butyl [2-methyl-4-[2-[4-[3-(2-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphate.

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

The canonical SMILES for ditert-butyl [2-methyl-4-[2-[4-[3-(2-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphate is CC1=NC(CCc2ccc(OCCCc3ccccc3C)c(C(F)(F)F)c2)(COP(=O)(OC(C)(C)C)OC(C)(C)C)CO1.

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

The InChIKey is BCNALCWKOBCHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45F3NO6P/c1-23-12-9-10-13-26(23)14-11-19-38-28-16-15-25(20-27(28)32(33,34)35)17-18-31(21-39-24(2)36-31)22-40-43(37,41-29(3,4)5)42-30(6,7)8/h9-10,12-13,15-16,20H,11,14,17-19,21-22H2,1-8H3.

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

ditert-butyl [2-methyl-4-[2-[4-[3-(2-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphate has a molecular weight of 627.68 g/mol, XLogP of 8.90, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl [2-methyl-4-[2-[4-[3-(2-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphate is sourced from PubChem (CID 59407501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).