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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Related Compounds

2-Furoic acid, tetrahydro-5-oxo-2-phenyl-, methyl ester
CID 123302
(R)-3-((1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-3-phenylcyclobutanone
CID 10237920
[4-(5,5-Dimethyl-3,6-dioxocyclohexen-1-yl)phenyl]methyl 3-(trifluoromethyl)benzoate
CID 46904833
(1S,5R,7Z,10R,13S)-13-methoxy-5-[4-[2-(trifluoromethyl)phenyl]phenyl]-4,14-dioxabicyclo[8.3.1]tetradeca-7,11-dien-3-one
CID 73353587
Methyl 2-(4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-5-oxooxolane-3-carboxylate
CID 44248485
Methyl 5-oxo-2-phenyl-3-[[4-(trifluoromethyl)phenyl]methyl]oxolane-3-carboxylate
CID 49837631
Methyl 5-oxo-2-phenyl-3-[[2-(trifluoromethyl)phenyl]methyl]oxolane-3-carboxylate
CID 49837632
Methyl 3-benzyl-2-ethyl-5-oxo-2-phenyloxolane-3-carboxylate
CID 49837731
Methyl 2-methyl-5-oxo-2-phenyl-3-[[3-(trifluoromethyl)phenyl]methyl]oxolane-3-carboxylate
CID 57394248
Methyl 3-benzyl-5-oxo-2-phenyloxolane-3-carboxylate
CID 57397863
Methyl 3-[(4-methoxyphenyl)methyl]-5-oxo-2-[4-(trifluoromethyl)phenyl]oxolane-3-carboxylate
CID 57397865
Methyl 3-[(4-methoxyphenyl)methyl]-2-methyl-5-oxo-2-[3-(trifluoromethyl)phenyl]oxolane-3-carboxylate
CID 57399466

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).