methyl 2-methyl-5-oxo-2-phenyl-3-[[4-(trifluoromethyl)phenyl]methyl]oxolane-3-carboxylate

C21H19F3O4 — CID 118720746

IUPACmethyl 2-methyl-5-oxo-2-phenyl-3-[[4-(trifluoromethyl)phenyl]methyl]oxolane-3-carboxylate
SMILESCOC(=O)C1(Cc2ccc(C(F)(F)F)cc2)CC(=O)OC1(C)c1ccccc1
InChIInChI=1S/C21H19F3O4/c1-19(15-6-4-3-5-7-15)20(18(26)27-2,13-17(25)28-19)12-14-8-10-16(11-9-14)21(22,23)24/h3-11H,12-13H2,1-2H3
InChIKeyIVBPCTDJOHHDRE-UHFFFAOYSA-N
MW392.37 g/mol
LogP4.27
Rot. Bonds4

About methyl 2-methyl-5-oxo-2-phenyl-3-[[4-(trifluoromethyl)phenyl]methyl]oxolane-3-carboxylate

methyl 2-methyl-5-oxo-2-phenyl-3-[[4-(trifluoromethyl)phenyl]methyl]oxolane-3-carboxylate (PubChem CID 118720746) has the molecular formula C21H19F3O4 and a molecular weight of 392.37 g/mol. Its IUPAC name is methyl 2-methyl-5-oxo-2-phenyl-3-[[4-(trifluoromethyl)phenyl]methyl]oxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-oxo-2-phenyl-3-[[4-(trifluoromethyl)phenyl]methyl]oxolane-3-carboxylate
PubChem CID118720746
Molecular FormulaC21H19F3O4
Molecular Weight392.37 g/mol
Exact Mass392.12
IUPAC Namemethyl 2-methyl-5-oxo-2-phenyl-3-[[4-(trifluoromethyl)phenyl]methyl]oxolane-3-carboxylate
SMILESCOC(=O)C1(Cc2ccc(C(F)(F)F)cc2)CC(=O)OC1(C)c1ccccc1
InChIInChI=1S/C21H19F3O4/c1-19(15-6-4-3-5-7-15)20(18(26)27-2,13-17(25)28-19)12-14-8-10-16(11-9-14)21(22,23)24/h3-11H,12-13H2,1-2H3
InChIKeyIVBPCTDJOHHDRE-UHFFFAOYSA-N
XLogP4.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-oxo-2-phenyl-3-[[4-(trifluoromethyl)phenyl]methyl]oxolane-3-carboxylate?
The IUPAC name of methyl 2-methyl-5-oxo-2-phenyl-3-[[4-(trifluoromethyl)phenyl]methyl]oxolane-3-carboxylate (CID 118720746) is methyl 2-methyl-5-oxo-2-phenyl-3-[[4-(trifluoromethyl)phenyl]methyl]oxolane-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-oxo-2-phenyl-3-[[4-(trifluoromethyl)phenyl]methyl]oxolane-3-carboxylate?
The canonical SMILES for methyl 2-methyl-5-oxo-2-phenyl-3-[[4-(trifluoromethyl)phenyl]methyl]oxolane-3-carboxylate is COC(=O)C1(Cc2ccc(C(F)(F)F)cc2)CC(=O)OC1(C)c1ccccc1.
What is the InChIKey of methyl 2-methyl-5-oxo-2-phenyl-3-[[4-(trifluoromethyl)phenyl]methyl]oxolane-3-carboxylate?
The InChIKey is IVBPCTDJOHHDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3O4/c1-19(15-6-4-3-5-7-15)20(18(26)27-2,13-17(25)28-19)12-14-8-10-16(11-9-14)21(22,23)24/h3-11H,12-13H2,1-2H3.
What are the key properties of methyl 2-methyl-5-oxo-2-phenyl-3-[[4-(trifluoromethyl)phenyl]methyl]oxolane-3-carboxylate?
methyl 2-methyl-5-oxo-2-phenyl-3-[[4-(trifluoromethyl)phenyl]methyl]oxolane-3-carboxylate has a molecular weight of 392.37 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-oxo-2-phenyl-3-[[4-(trifluoromethyl)phenyl]methyl]oxolane-3-carboxylate is sourced from PubChem (CID 118720746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).