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

C31H42ClF3NO6P — CID 59407874

IUPACditert-butyl [4-[2-[4-[3-(3-chlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate
SMILESCC1=NC(CCc2ccc(OCCCc3cccc(Cl)c3)c(C(F)(F)F)c2)(COP(=O)(OC(C)(C)C)OC(C)(C)C)CO1
InChIInChI=1S/C31H42ClF3NO6P/c1-22-36-30(20-39-22,21-40-43(37,41-28(2,3)4)42-29(5,6)7)16-15-24-13-14-27(26(19-24)31(33,34)35)38-17-9-11-23-10-8-12-25(32)18-23/h8,10,12-14,18-19H,9,11,15-17,20-21H2,1-7H3
InChIKeyQCFIPUUVPLGYCB-UHFFFAOYSA-N
MW648.10 g/mol
LogP9.25
Rot. Bonds13

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

ditert-butyl [4-[2-[4-[3-(3-chlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate (PubChem CID 59407874) has the molecular formula C31H42ClF3NO6P and a molecular weight of 648.10 g/mol. Its IUPAC name is ditert-butyl [4-[2-[4-[3-(3-chlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate.

Molecular Properties

Compound Nameditert-butyl [4-[2-[4-[3-(3-chlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate
PubChem CID59407874
Molecular FormulaC31H42ClF3NO6P
Molecular Weight648.10 g/mol
Exact Mass647.24
IUPAC Nameditert-butyl [4-[2-[4-[3-(3-chlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate
SMILESCC1=NC(CCc2ccc(OCCCc3cccc(Cl)c3)c(C(F)(F)F)c2)(COP(=O)(OC(C)(C)C)OC(C)(C)C)CO1
InChIInChI=1S/C31H42ClF3NO6P/c1-22-36-30(20-39-22,21-40-43(37,41-28(2,3)4)42-29(5,6)7)16-15-24-13-14-27(26(19-24)31(33,34)35)38-17-9-11-23-10-8-12-25(32)18-23/h8,10,12-14,18-19H,9,11,15-17,20-21H2,1-7H3
InChIKeyQCFIPUUVPLGYCB-UHFFFAOYSA-N
XLogP9.25
TPSA75.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.10
LogP ≤ 59.25
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'}

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Related Compounds

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
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-(2,3-dimethylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate
CID 59407846
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-[(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
2-amino-2-[2-[4-hexoxy-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;[2-amino-4-[4-hexoxy-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate;[2-amino-2-(hydroxymethyl)-4-[4-octoxy-3-(trifluoromethyl)phenyl]butyl] dihydrogen phosphate;tert-butyl N-(1,3-dihydroxy-2-methylpropan-2-yl)carbamate;tert-butyl N-[4-[4-heptoxy-3-(trifluoromethyl)phenyl]-1-(methoxymethoxy)-2-methylbutan-2-yl]carbamate;tert-butyl N-[5-[2-[4-hexoxy-3-(trifluoromethyl)phenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate;tert-butyl N-[1-hydroxy-3-(methoxymethoxy)-2-methylpropan-2-yl]carbamate;tert-butyl N-[4-[4-hydroxy-3-(trifluoromethyl)phenyl]-1-(methoxymethoxy)-2-methylbutan-2-yl]carbamate;tert-butyl N-[1-(methoxymethoxy)-2-methyl-3-oxopropan-2-yl]carbamate;ditert-butyl [4-[2-[4-hexoxy-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate;hydrochloride
CID 161184345

Frequently Asked Questions

What is the IUPAC name of ditert-butyl [4-[2-[4-[3-(3-chlorophenyl)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-(3-chlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate (CID 59407874) is ditert-butyl [4-[2-[4-[3-(3-chlorophenyl)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-(3-chlorophenyl)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-(3-chlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate is CC1=NC(CCc2ccc(OCCCc3cccc(Cl)c3)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-(3-chlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate?
The InChIKey is QCFIPUUVPLGYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42ClF3NO6P/c1-22-36-30(20-39-22,21-40-43(37,41-28(2,3)4)42-29(5,6)7)16-15-24-13-14-27(26(19-24)31(33,34)35)38-17-9-11-23-10-8-12-25(32)18-23/h8,10,12-14,18-19H,9,11,15-17,20-21H2,1-7H3.
What are the key properties of ditert-butyl [4-[2-[4-[3-(3-chlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate?
ditert-butyl [4-[2-[4-[3-(3-chlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate has a molecular weight of 648.10 g/mol, XLogP of 9.25, 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-(3-chlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate is sourced from PubChem (CID 59407874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).