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

C21H19F3O5 — CID 57397865

IUPACmethyl 3-[(4-methoxyphenyl)methyl]-5-oxo-2-[4-(trifluoromethyl)phenyl]oxolane-3-carboxylate
SMILESCOC(=O)C1(Cc2ccc(OC)cc2)CC(=O)OC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H19F3O5/c1-27-16-9-3-13(4-10-16)11-20(19(26)28-2)12-17(25)29-18(20)14-5-7-15(8-6-14)21(22,23)24/h3-10,18H,11-12H2,1-2H3
InChIKeyQBHOSUNKLBANFW-UHFFFAOYSA-N
MW408.37 g/mol
LogP4.10
Rot. Bonds5

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

methyl 3-[(4-methoxyphenyl)methyl]-5-oxo-2-[4-(trifluoromethyl)phenyl]oxolane-3-carboxylate (PubChem CID 57397865) has the molecular formula C21H19F3O5 and a molecular weight of 408.37 g/mol. Its IUPAC name is methyl 3-[(4-methoxyphenyl)methyl]-5-oxo-2-[4-(trifluoromethyl)phenyl]oxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-methoxyphenyl)methyl]-5-oxo-2-[4-(trifluoromethyl)phenyl]oxolane-3-carboxylate
PubChem CID57397865
Molecular FormulaC21H19F3O5
Molecular Weight408.37 g/mol
Exact Mass408.12
IUPAC Namemethyl 3-[(4-methoxyphenyl)methyl]-5-oxo-2-[4-(trifluoromethyl)phenyl]oxolane-3-carboxylate
SMILESCOC(=O)C1(Cc2ccc(OC)cc2)CC(=O)OC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H19F3O5/c1-27-16-9-3-13(4-10-16)11-20(19(26)28-2)12-17(25)29-18(20)14-5-7-15(8-6-14)21(22,23)24/h3-10,18H,11-12H2,1-2H3
InChIKeyQBHOSUNKLBANFW-UHFFFAOYSA-N
XLogP4.10
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.37
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-methoxyphenyl)methyl]-5-oxo-2-[4-(trifluoromethyl)phenyl]oxolane-3-carboxylate?
The IUPAC name of methyl 3-[(4-methoxyphenyl)methyl]-5-oxo-2-[4-(trifluoromethyl)phenyl]oxolane-3-carboxylate (CID 57397865) is methyl 3-[(4-methoxyphenyl)methyl]-5-oxo-2-[4-(trifluoromethyl)phenyl]oxolane-3-carboxylate.
What is the SMILES notation for methyl 3-[(4-methoxyphenyl)methyl]-5-oxo-2-[4-(trifluoromethyl)phenyl]oxolane-3-carboxylate?
The canonical SMILES for methyl 3-[(4-methoxyphenyl)methyl]-5-oxo-2-[4-(trifluoromethyl)phenyl]oxolane-3-carboxylate is COC(=O)C1(Cc2ccc(OC)cc2)CC(=O)OC1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 3-[(4-methoxyphenyl)methyl]-5-oxo-2-[4-(trifluoromethyl)phenyl]oxolane-3-carboxylate?
The InChIKey is QBHOSUNKLBANFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3O5/c1-27-16-9-3-13(4-10-16)11-20(19(26)28-2)12-17(25)29-18(20)14-5-7-15(8-6-14)21(22,23)24/h3-10,18H,11-12H2,1-2H3.
What are the key properties of methyl 3-[(4-methoxyphenyl)methyl]-5-oxo-2-[4-(trifluoromethyl)phenyl]oxolane-3-carboxylate?
methyl 3-[(4-methoxyphenyl)methyl]-5-oxo-2-[4-(trifluoromethyl)phenyl]oxolane-3-carboxylate has a molecular weight of 408.37 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-methoxyphenyl)methyl]-5-oxo-2-[4-(trifluoromethyl)phenyl]oxolane-3-carboxylate is sourced from PubChem (CID 57397865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).