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

C29H45F3NO6P — CID 70963718

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

ditert-butyl [4-[2-[4-[(E)-hept-2-enoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate (PubChem CID 70963718) has the molecular formula C29H45F3NO6P and a molecular weight of 591.65 g/mol. Its IUPAC name is ditert-butyl [4-[2-[4-[(E)-hept-2-enoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate.

Molecular Properties

• Compound Name: ditert-butyl [4-[2-[4-[(E)-hept-2-enoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate
• PubChem CID: 70963718
• Molecular Formula: C29H45F3NO6P
• Molecular Weight: 591.65 g/mol
• Exact Mass: 591.29
• IUPAC Name: ditert-butyl [4-[2-[4-[(E)-hept-2-enoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate
• SMILES: CCCC/C=C/COc1ccc(CCC2(COP(=O)(OC(C)(C)C)OC(C)(C)C)COC(C)=N2)cc1C(F)(F)F
• InChI: InChI=1S/C29H45F3NO6P/c1-9-10-11-12-13-18-35-25-15-14-23(19-24(25)29(30,31)32)16-17-28(20-36-22(2)33-28)21-37-40(34,38-26(3,4)5)39-27(6,7)8/h12-15,19H,9-11,16-18,20-21H2,1-8H3/b13-12+
• InChIKey: HMAFJFGKTSCENF-OUKQBFOZSA-N
• XLogP: 8.71
• TPSA: 75.58 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.65
LogP ≤ 5	8.71
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ditert-butyl [4-[2-[4-[(E)-hept-2-enoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate (CID 70963718) is ditert-butyl [4-[2-[4-[(E)-hept-2-enoxy]-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-[(E)-hept-2-enoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate?

The canonical SMILES for ditert-butyl [4-[2-[4-[(E)-hept-2-enoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate is CCCC/C=C/COc1ccc(CCC2(COP(=O)(OC(C)(C)C)OC(C)(C)C)COC(C)=N2)cc1C(F)(F)F.

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

The InChIKey is HMAFJFGKTSCENF-OUKQBFOZSA-N. The full InChI is InChI=1S/C29H45F3NO6P/c1-9-10-11-12-13-18-35-25-15-14-23(19-24(25)29(30,31)32)16-17-28(20-36-22(2)33-28)21-37-40(34,38-26(3,4)5)39-27(6,7)8/h12-15,19H,9-11,16-18,20-21H2,1-8H3/b13-12+.

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

ditert-butyl [4-[2-[4-[(E)-hept-2-enoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate has a molecular weight of 591.65 g/mol, XLogP of 8.71, 14 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-[(E)-hept-2-enoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate is sourced from PubChem (CID 70963718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).