[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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Related Compounds

methyl 1-[2-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methoxy]-2-oxoethyl]indole-3-carboxylate
CID 30090937
[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl 2-methyl-6-nitrobenzoate
CID 24585172
[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl 6-oxo-1-propylpyridazine-3-carboxylate
CID 16581254
[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 2,3-dimethoxybenzoate
CID 17482588
[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl 2-chloropyridine-3-carboxylate
CID 138465110
(3-phenyl-1,2-oxazol-5-yl)methyl 3,5-dimethoxy-4-methylbenzoate
CID 30036377
3-(2-methoxyphenyl)-5-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole
CID 17450078
[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl 2,6-dimethylpyridine-3-carboxylate;[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl 2,6-dimethylpyridine-3-carboxylate;[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 2,6-dimethylpyridine-3-carboxylate;[3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl 2,6-dimethylpyridine-3-carboxylate;[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl 2,6-dimethylpyridine-3-carboxylate;[3-(2,4,6-trimethylphenyl)-1,2-oxazol-5-yl]methyl 2,6-dimethylpyridine-3-carboxylate
CID 159586691
1-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-4-phenyl-3-(2,2,2-trifluoroacetyl)quinolin-2-one
CID 139235178
5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-3-(2-methoxyphenyl)-1,2-oxazole
CID 24585672
N-[(5-bromofuran-2-yl)methyl]-N-methyl-4-(trifluoromethyl)quinoline-3-carboxamide
CID 78863863
N-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl]pyridine-3-carboxamide
CID 138465234

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).