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

C22H21F3O5 — CID 57399466

IUPACmethyl 3-[(4-methoxyphenyl)methyl]-2-methyl-5-oxo-2-[3-(trifluoromethyl)phenyl]oxolane-3-carboxylate
SMILESCOC(=O)C1(Cc2ccc(OC)cc2)CC(=O)OC1(C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H21F3O5/c1-20(15-5-4-6-16(11-15)22(23,24)25)21(19(27)29-3,13-18(26)30-20)12-14-7-9-17(28-2)10-8-14/h4-11H,12-13H2,1-3H3
InChIKeyZUDXFSXGZSJDTO-UHFFFAOYSA-N
MW422.40 g/mol
LogP4.28
Rot. Bonds5

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

methyl 3-[(4-methoxyphenyl)methyl]-2-methyl-5-oxo-2-[3-(trifluoromethyl)phenyl]oxolane-3-carboxylate (PubChem CID 57399466) has the molecular formula C22H21F3O5 and a molecular weight of 422.40 g/mol. Its IUPAC name is methyl 3-[(4-methoxyphenyl)methyl]-2-methyl-5-oxo-2-[3-(trifluoromethyl)phenyl]oxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-methoxyphenyl)methyl]-2-methyl-5-oxo-2-[3-(trifluoromethyl)phenyl]oxolane-3-carboxylate
PubChem CID57399466
Molecular FormulaC22H21F3O5
Molecular Weight422.40 g/mol
Exact Mass422.13
IUPAC Namemethyl 3-[(4-methoxyphenyl)methyl]-2-methyl-5-oxo-2-[3-(trifluoromethyl)phenyl]oxolane-3-carboxylate
SMILESCOC(=O)C1(Cc2ccc(OC)cc2)CC(=O)OC1(C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H21F3O5/c1-20(15-5-4-6-16(11-15)22(23,24)25)21(19(27)29-3,13-18(26)30-20)12-14-7-9-17(28-2)10-8-14/h4-11H,12-13H2,1-3H3
InChIKeyZUDXFSXGZSJDTO-UHFFFAOYSA-N
XLogP4.28
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 54.28
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]-2-methyl-5-oxo-2-[3-(trifluoromethyl)phenyl]oxolane-3-carboxylate?
The IUPAC name of methyl 3-[(4-methoxyphenyl)methyl]-2-methyl-5-oxo-2-[3-(trifluoromethyl)phenyl]oxolane-3-carboxylate (CID 57399466) is methyl 3-[(4-methoxyphenyl)methyl]-2-methyl-5-oxo-2-[3-(trifluoromethyl)phenyl]oxolane-3-carboxylate.
What is the SMILES notation for methyl 3-[(4-methoxyphenyl)methyl]-2-methyl-5-oxo-2-[3-(trifluoromethyl)phenyl]oxolane-3-carboxylate?
The canonical SMILES for methyl 3-[(4-methoxyphenyl)methyl]-2-methyl-5-oxo-2-[3-(trifluoromethyl)phenyl]oxolane-3-carboxylate is COC(=O)C1(Cc2ccc(OC)cc2)CC(=O)OC1(C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 3-[(4-methoxyphenyl)methyl]-2-methyl-5-oxo-2-[3-(trifluoromethyl)phenyl]oxolane-3-carboxylate?
The InChIKey is ZUDXFSXGZSJDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3O5/c1-20(15-5-4-6-16(11-15)22(23,24)25)21(19(27)29-3,13-18(26)30-20)12-14-7-9-17(28-2)10-8-14/h4-11H,12-13H2,1-3H3.
What are the key properties of methyl 3-[(4-methoxyphenyl)methyl]-2-methyl-5-oxo-2-[3-(trifluoromethyl)phenyl]oxolane-3-carboxylate?
methyl 3-[(4-methoxyphenyl)methyl]-2-methyl-5-oxo-2-[3-(trifluoromethyl)phenyl]oxolane-3-carboxylate has a molecular weight of 422.40 g/mol, XLogP of 4.28, 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]-2-methyl-5-oxo-2-[3-(trifluoromethyl)phenyl]oxolane-3-carboxylate is sourced from PubChem (CID 57399466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).