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

C35H49F3NO6P — CID 59407831

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

ditert-butyl [2-methyl-4-[2-[4-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphate (PubChem CID 59407831) has the molecular formula C35H49F3NO6P and a molecular weight of 667.75 g/mol. Its IUPAC name is ditert-butyl [2-methyl-4-[2-[4-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)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-(1,2,3,4-tetrahydronaphthalen-1-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphate
• PubChem CID: 59407831
• Molecular Formula: C35H49F3NO6P
• Molecular Weight: 667.75 g/mol
• Exact Mass: 667.32
• IUPAC Name: ditert-butyl [2-methyl-4-[2-[4-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphate
• SMILES: CC1=NC(CCc2ccc(OCCCC3CCCc4ccccc43)c(C(F)(F)F)c2)(COP(=O)(OC(C)(C)C)OC(C)(C)C)CO1
• InChI: InChI=1S/C35H49F3NO6P/c1-25-39-34(23-42-25,24-43-46(40,44-32(2,3)4)45-33(5,6)7)20-19-26-17-18-31(30(22-26)35(36,37)38)41-21-11-15-28-14-10-13-27-12-8-9-16-29(27)28/h8-9,12,16-18,22,28H,10-11,13-15,19-21,23-24H2,1-7H3
• InChIKey: WKPYHKWWBYTQHI-UHFFFAOYSA-N
• XLogP: 9.86
• TPSA: 75.58 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.75
LogP ≤ 5	9.86
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-(1,2,3,4-tetrahydronaphthalen-1-yl)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-(1,2,3,4-tetrahydronaphthalen-1-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphate (CID 59407831) is ditert-butyl [2-methyl-4-[2-[4-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)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-(1,2,3,4-tetrahydronaphthalen-1-yl)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-(1,2,3,4-tetrahydronaphthalen-1-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphate is CC1=NC(CCc2ccc(OCCCC3CCCc4ccccc43)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-(1,2,3,4-tetrahydronaphthalen-1-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphate?

The InChIKey is WKPYHKWWBYTQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49F3NO6P/c1-25-39-34(23-42-25,24-43-46(40,44-32(2,3)4)45-33(5,6)7)20-19-26-17-18-31(30(22-26)35(36,37)38)41-21-11-15-28-14-10-13-27-12-8-9-16-29(27)28/h8-9,12,16-18,22,28H,10-11,13-15,19-21,23-24H2,1-7H3.

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

ditert-butyl [2-methyl-4-[2-[4-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphate has a molecular weight of 667.75 g/mol, XLogP of 9.86, 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-(1,2,3,4-tetrahydronaphthalen-1-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphate is sourced from PubChem (CID 59407831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).