ethyl 3-[4-(2-hydroxy-2,2-diphenylacetyl)oxy-3-methylphenyl]-2-[[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]-3-oxopropanoate

C38H32F3NO7 — CID 69444556

IUPACethyl 3-[4-(2-hydroxy-2,2-diphenylacetyl)oxy-3-methylphenyl]-2-[[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]-3-oxopropanoate
SMILESCCOC(=O)C(Cc1noc(-c2ccc(C(F)(F)F)cc2)c1C)C(=O)c1ccc(OC(=O)C(O)(c2ccccc2)c2ccccc2)c(C)c1
InChIInChI=1S/C38H32F3NO7/c1-4-47-35(44)30(22-31-24(3)34(49-42-31)25-15-18-29(19-16-25)38(39,40)41)33(43)26-17-20-32(23(2)21-26)48-36(45)37(46,27-11-7-5-8-12-27)28-13-9-6-10-14-28/h5-21,30,46H,4,22H2,1-3H3
InChIKeyDSVRUBARGDVQGM-UHFFFAOYSA-N
MW671.67 g/mol
LogP7.42
Rot. Bonds11

About ethyl 3-[4-(2-hydroxy-2,2-diphenylacetyl)oxy-3-methylphenyl]-2-[[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]-3-oxopropanoate

ethyl 3-[4-(2-hydroxy-2,2-diphenylacetyl)oxy-3-methylphenyl]-2-[[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]-3-oxopropanoate (PubChem CID 69444556) has the molecular formula C38H32F3NO7 and a molecular weight of 671.67 g/mol. Its IUPAC name is ethyl 3-[4-(2-hydroxy-2,2-diphenylacetyl)oxy-3-methylphenyl]-2-[[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[4-(2-hydroxy-2,2-diphenylacetyl)oxy-3-methylphenyl]-2-[[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]-3-oxopropanoate
PubChem CID69444556
Molecular FormulaC38H32F3NO7
Molecular Weight671.67 g/mol
Exact Mass671.21
IUPAC Nameethyl 3-[4-(2-hydroxy-2,2-diphenylacetyl)oxy-3-methylphenyl]-2-[[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]-3-oxopropanoate
SMILESCCOC(=O)C(Cc1noc(-c2ccc(C(F)(F)F)cc2)c1C)C(=O)c1ccc(OC(=O)C(O)(c2ccccc2)c2ccccc2)c(C)c1
InChIInChI=1S/C38H32F3NO7/c1-4-47-35(44)30(22-31-24(3)34(49-42-31)25-15-18-29(19-16-25)38(39,40)41)33(43)26-17-20-32(23(2)21-26)48-36(45)37(46,27-11-7-5-8-12-27)28-13-9-6-10-14-28/h5-21,30,46H,4,22H2,1-3H3
InChIKeyDSVRUBARGDVQGM-UHFFFAOYSA-N
XLogP7.42
TPSA115.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.67
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(2-hydroxy-2,2-diphenylacetyl)oxy-3-methylphenyl]-2-[[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]-3-oxopropanoate?
The IUPAC name of ethyl 3-[4-(2-hydroxy-2,2-diphenylacetyl)oxy-3-methylphenyl]-2-[[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]-3-oxopropanoate (CID 69444556) is ethyl 3-[4-(2-hydroxy-2,2-diphenylacetyl)oxy-3-methylphenyl]-2-[[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[4-(2-hydroxy-2,2-diphenylacetyl)oxy-3-methylphenyl]-2-[[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[4-(2-hydroxy-2,2-diphenylacetyl)oxy-3-methylphenyl]-2-[[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]-3-oxopropanoate is CCOC(=O)C(Cc1noc(-c2ccc(C(F)(F)F)cc2)c1C)C(=O)c1ccc(OC(=O)C(O)(c2ccccc2)c2ccccc2)c(C)c1.
What is the InChIKey of ethyl 3-[4-(2-hydroxy-2,2-diphenylacetyl)oxy-3-methylphenyl]-2-[[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]-3-oxopropanoate?
The InChIKey is DSVRUBARGDVQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32F3NO7/c1-4-47-35(44)30(22-31-24(3)34(49-42-31)25-15-18-29(19-16-25)38(39,40)41)33(43)26-17-20-32(23(2)21-26)48-36(45)37(46,27-11-7-5-8-12-27)28-13-9-6-10-14-28/h5-21,30,46H,4,22H2,1-3H3.
What are the key properties of ethyl 3-[4-(2-hydroxy-2,2-diphenylacetyl)oxy-3-methylphenyl]-2-[[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]-3-oxopropanoate?
ethyl 3-[4-(2-hydroxy-2,2-diphenylacetyl)oxy-3-methylphenyl]-2-[[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]-3-oxopropanoate has a molecular weight of 671.67 g/mol, XLogP of 7.42, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(2-hydroxy-2,2-diphenylacetyl)oxy-3-methylphenyl]-2-[[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]-3-oxopropanoate is sourced from PubChem (CID 69444556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).