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

C33H47F3NO6P — CID 59407846

IUPACditert-butyl [4-[2-[4-[3-(2,3-dimethylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate
SMILESCC1=NC(CCc2ccc(OCCCc3cccc(C)c3C)c(C(F)(F)F)c2)(COP(=O)(OC(C)(C)C)OC(C)(C)C)CO1
InChIInChI=1S/C33H47F3NO6P/c1-23-12-10-13-27(24(23)2)14-11-19-39-29-16-15-26(20-28(29)33(34,35)36)17-18-32(21-40-25(3)37-32)22-41-44(38,42-30(4,5)6)43-31(7,8)9/h10,12-13,15-16,20H,11,14,17-19,21-22H2,1-9H3
InChIKeyFCVJGMBXTJHDRD-UHFFFAOYSA-N
MW641.71 g/mol
LogP9.21
Rot. Bonds13

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

ditert-butyl [4-[2-[4-[3-(2,3-dimethylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate (PubChem CID 59407846) has the molecular formula C33H47F3NO6P and a molecular weight of 641.71 g/mol. Its IUPAC name is ditert-butyl [4-[2-[4-[3-(2,3-dimethylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate.

Molecular Properties

Compound Nameditert-butyl [4-[2-[4-[3-(2,3-dimethylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate
PubChem CID59407846
Molecular FormulaC33H47F3NO6P
Molecular Weight641.71 g/mol
Exact Mass641.31
IUPAC Nameditert-butyl [4-[2-[4-[3-(2,3-dimethylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate
SMILESCC1=NC(CCc2ccc(OCCCc3cccc(C)c3C)c(C(F)(F)F)c2)(COP(=O)(OC(C)(C)C)OC(C)(C)C)CO1
InChIInChI=1S/C33H47F3NO6P/c1-23-12-10-13-27(24(23)2)14-11-19-39-29-16-15-26(20-28(29)33(34,35)36)17-18-32(21-40-25(3)37-32)22-41-44(38,42-30(4,5)6)43-31(7,8)9/h10,12-13,15-16,20H,11,14,17-19,21-22H2,1-9H3
InChIKeyFCVJGMBXTJHDRD-UHFFFAOYSA-N
XLogP9.21
TPSA75.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.71
LogP ≤ 59.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
ditert-butyl [4-[2-[4-[3-(3-chlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate
CID 59407874
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
tert-butyl [4-[2-[4-[3-(4-ethylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl hydrogen phosphate
CID 146956733
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
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
4-(ditert-butylphosphoryloxymethyl)-2-methyl-4-[2-[4-[3-(4-phenylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazole
CID 66593932
[4-[2-(4-acetylphenyl)ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl ditert-butyl phosphate
CID 69288193
[2-methyl-4-[2-[4-octoxy-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methanolate
CID 143486199
ditert-butyl [2-methyl-4-[2-[4-(6-methylheptoxy)-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphite
CID 143869101
ditert-butyl [(4R)-7,7-dimethyl-2-oxo-4-[2-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]ethyl]-1,3-oxazepan-4-yl]methyl phosphate
CID 59407773

Frequently Asked Questions

What is the IUPAC name of ditert-butyl [4-[2-[4-[3-(2,3-dimethylphenyl)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-dimethylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate (CID 59407846) is ditert-butyl [4-[2-[4-[3-(2,3-dimethylphenyl)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-dimethylphenyl)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-dimethylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate is CC1=NC(CCc2ccc(OCCCc3cccc(C)c3C)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-dimethylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate?
The InChIKey is FCVJGMBXTJHDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47F3NO6P/c1-23-12-10-13-27(24(23)2)14-11-19-39-29-16-15-26(20-28(29)33(34,35)36)17-18-32(21-40-25(3)37-32)22-41-44(38,42-30(4,5)6)43-31(7,8)9/h10,12-13,15-16,20H,11,14,17-19,21-22H2,1-9H3.
What are the key properties of ditert-butyl [4-[2-[4-[3-(2,3-dimethylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate?
ditert-butyl [4-[2-[4-[3-(2,3-dimethylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate has a molecular weight of 641.71 g/mol, XLogP of 9.21, 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-dimethylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate is sourced from PubChem (CID 59407846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).