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

C31H41Cl2F3NO6P — CID 59407689

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

ditert-butyl [4-[2-[4-[3-(2,3-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate (PubChem CID 59407689) has the molecular formula C31H41Cl2F3NO6P and a molecular weight of 682.54 g/mol. Its IUPAC name is ditert-butyl [4-[2-[4-[3-(2,3-dichlorophenyl)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-(2,3-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate
• PubChem CID: 59407689
• Molecular Formula: C31H41Cl2F3NO6P
• Molecular Weight: 682.54 g/mol
• Exact Mass: 681.20
• IUPAC Name: ditert-butyl [4-[2-[4-[3-(2,3-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate
• SMILES: CC1=NC(CCc2ccc(OCCCc3cccc(Cl)c3Cl)c(C(F)(F)F)c2)(COP(=O)(OC(C)(C)C)OC(C)(C)C)CO1
• InChI: InChI=1S/C31H41Cl2F3NO6P/c1-21-37-30(19-40-21,20-41-44(38,42-28(2,3)4)43-29(5,6)7)16-15-22-13-14-26(24(18-22)31(34,35)36)39-17-9-11-23-10-8-12-25(32)27(23)33/h8,10,12-14,18H,9,11,15-17,19-20H2,1-7H3
• InChIKey: AWSKKIZUTXOQFZ-UHFFFAOYSA-N
• XLogP: 9.90
• 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	682.54
LogP ≤ 5	9.90
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 [4-[2-[4-[3-(2,3-dichlorophenyl)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-(2,3-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate (CID 59407689) is ditert-butyl [4-[2-[4-[3-(2,3-dichlorophenyl)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-(2,3-dichlorophenyl)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-(2,3-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate is CC1=NC(CCc2ccc(OCCCc3cccc(Cl)c3Cl)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-(2,3-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate?

The InChIKey is AWSKKIZUTXOQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41Cl2F3NO6P/c1-21-37-30(19-40-21,20-41-44(38,42-28(2,3)4)43-29(5,6)7)16-15-22-13-14-26(24(18-22)31(34,35)36)39-17-9-11-23-10-8-12-25(32)27(23)33/h8,10,12-14,18H,9,11,15-17,19-20H2,1-7H3.

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

ditert-butyl [4-[2-[4-[3-(2,3-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate has a molecular weight of 682.54 g/mol, XLogP of 9.90, 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-(2,3-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate is sourced from PubChem (CID 59407689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).