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

C20H17F3O4 — CID 57396062

IUPACmethyl 5-oxo-2-phenyl-3-[[3-(trifluoromethyl)phenyl]methyl]oxolane-3-carboxylate
SMILESCOC(=O)C1(Cc2cccc(C(F)(F)F)c2)CC(=O)OC1c1ccccc1
InChIInChI=1S/C20H17F3O4/c1-26-18(25)19(11-13-6-5-9-15(10-13)20(21,22)23)12-16(24)27-17(19)14-7-3-2-4-8-14/h2-10,17H,11-12H2,1H3
InChIKeyAUKKAGUDOGNTCE-UHFFFAOYSA-N
MW378.35 g/mol
LogP4.10
Rot. Bonds4

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

methyl 5-oxo-2-phenyl-3-[[3-(trifluoromethyl)phenyl]methyl]oxolane-3-carboxylate (PubChem CID 57396062) has the molecular formula C20H17F3O4 and a molecular weight of 378.35 g/mol. Its IUPAC name is methyl 5-oxo-2-phenyl-3-[[3-(trifluoromethyl)phenyl]methyl]oxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-oxo-2-phenyl-3-[[3-(trifluoromethyl)phenyl]methyl]oxolane-3-carboxylate
PubChem CID57396062
Molecular FormulaC20H17F3O4
Molecular Weight378.35 g/mol
Exact Mass378.11
IUPAC Namemethyl 5-oxo-2-phenyl-3-[[3-(trifluoromethyl)phenyl]methyl]oxolane-3-carboxylate
SMILESCOC(=O)C1(Cc2cccc(C(F)(F)F)c2)CC(=O)OC1c1ccccc1
InChIInChI=1S/C20H17F3O4/c1-26-18(25)19(11-13-6-5-9-15(10-13)20(21,22)23)12-16(24)27-17(19)14-7-3-2-4-8-14/h2-10,17H,11-12H2,1H3
InChIKeyAUKKAGUDOGNTCE-UHFFFAOYSA-N
XLogP4.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-oxo-2-phenyl-3-[[3-(trifluoromethyl)phenyl]methyl]oxolane-3-carboxylate?
The IUPAC name of methyl 5-oxo-2-phenyl-3-[[3-(trifluoromethyl)phenyl]methyl]oxolane-3-carboxylate (CID 57396062) is methyl 5-oxo-2-phenyl-3-[[3-(trifluoromethyl)phenyl]methyl]oxolane-3-carboxylate.
What is the SMILES notation for methyl 5-oxo-2-phenyl-3-[[3-(trifluoromethyl)phenyl]methyl]oxolane-3-carboxylate?
The canonical SMILES for methyl 5-oxo-2-phenyl-3-[[3-(trifluoromethyl)phenyl]methyl]oxolane-3-carboxylate is COC(=O)C1(Cc2cccc(C(F)(F)F)c2)CC(=O)OC1c1ccccc1.
What is the InChIKey of methyl 5-oxo-2-phenyl-3-[[3-(trifluoromethyl)phenyl]methyl]oxolane-3-carboxylate?
The InChIKey is AUKKAGUDOGNTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3O4/c1-26-18(25)19(11-13-6-5-9-15(10-13)20(21,22)23)12-16(24)27-17(19)14-7-3-2-4-8-14/h2-10,17H,11-12H2,1H3.
What are the key properties of methyl 5-oxo-2-phenyl-3-[[3-(trifluoromethyl)phenyl]methyl]oxolane-3-carboxylate?
methyl 5-oxo-2-phenyl-3-[[3-(trifluoromethyl)phenyl]methyl]oxolane-3-carboxylate has a molecular weight of 378.35 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-oxo-2-phenyl-3-[[3-(trifluoromethyl)phenyl]methyl]oxolane-3-carboxylate is sourced from PubChem (CID 57396062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).