[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl 4-(trifluoromethyl)quinoline-3-carboxylate

C22H15F3N2O4 — CID 24631173

IUPAC[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl 4-(trifluoromethyl)quinoline-3-carboxylate
SMILESCOc1ccccc1-c1cc(COC(=O)c2cnc3ccccc3c2C(F)(F)F)on1
InChIInChI=1S/C22H15F3N2O4/c1-29-19-9-5-3-6-14(19)18-10-13(31-27-18)12-30-21(28)16-11-26-17-8-4-2-7-15(17)20(16)22(23,24)25/h2-11H,12H2,1H3
InChIKeyMSZOKIVXTDPGAL-UHFFFAOYSA-N
MW428.37 g/mol
LogP5.27
Rot. Bonds5

About [3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl 4-(trifluoromethyl)quinoline-3-carboxylate

[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl 4-(trifluoromethyl)quinoline-3-carboxylate (PubChem CID 24631173) has the molecular formula C22H15F3N2O4 and a molecular weight of 428.37 g/mol. Its IUPAC name is [3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl 4-(trifluoromethyl)quinoline-3-carboxylate.

Molecular Properties

Compound Name[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl 4-(trifluoromethyl)quinoline-3-carboxylate
PubChem CID24631173
Molecular FormulaC22H15F3N2O4
Molecular Weight428.37 g/mol
Exact Mass428.10
IUPAC Name[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl 4-(trifluoromethyl)quinoline-3-carboxylate
SMILESCOc1ccccc1-c1cc(COC(=O)c2cnc3ccccc3c2C(F)(F)F)on1
InChIInChI=1S/C22H15F3N2O4/c1-29-19-9-5-3-6-14(19)18-10-13(31-27-18)12-30-21(28)16-11-26-17-8-4-2-7-15(17)20(16)22(23,24)25/h2-11H,12H2,1H3
InChIKeyMSZOKIVXTDPGAL-UHFFFAOYSA-N
XLogP5.27
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.37
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl 4-(trifluoromethyl)quinoline-3-carboxylate?
The IUPAC name of [3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl 4-(trifluoromethyl)quinoline-3-carboxylate (CID 24631173) is [3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl 4-(trifluoromethyl)quinoline-3-carboxylate.
What is the SMILES notation for [3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl 4-(trifluoromethyl)quinoline-3-carboxylate?
The canonical SMILES for [3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl 4-(trifluoromethyl)quinoline-3-carboxylate is COc1ccccc1-c1cc(COC(=O)c2cnc3ccccc3c2C(F)(F)F)on1.
What is the InChIKey of [3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl 4-(trifluoromethyl)quinoline-3-carboxylate?
The InChIKey is MSZOKIVXTDPGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O4/c1-29-19-9-5-3-6-14(19)18-10-13(31-27-18)12-30-21(28)16-11-26-17-8-4-2-7-15(17)20(16)22(23,24)25/h2-11H,12H2,1H3.
What are the key properties of [3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl 4-(trifluoromethyl)quinoline-3-carboxylate?
[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl 4-(trifluoromethyl)quinoline-3-carboxylate has a molecular weight of 428.37 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl 4-(trifluoromethyl)quinoline-3-carboxylate is sourced from PubChem (CID 24631173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).