3-(4-methylphenyl)-7-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]chromen-4-one

C26H17F3N2O4 — CID 42607186

IUPAC3-(4-methylphenyl)-7-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]chromen-4-one
SMILESCc1ccc(-c2coc3cc(OCc4noc(-c5cccc(C(F)(F)F)c5)n4)ccc3c2=O)cc1
InChIInChI=1S/C26H17F3N2O4/c1-15-5-7-16(8-6-15)21-13-34-22-12-19(9-10-20(22)24(21)32)33-14-23-30-25(35-31-23)17-3-2-4-18(11-17)26(27,28)29/h2-13H,14H2,1H3
InChIKeyRGQMOEXUFWMRLU-UHFFFAOYSA-N
MW478.43 g/mol
LogP6.42
Rot. Bonds5

About 3-(4-methylphenyl)-7-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]chromen-4-one

3-(4-methylphenyl)-7-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]chromen-4-one (PubChem CID 42607186) has the molecular formula C26H17F3N2O4 and a molecular weight of 478.43 g/mol. Its IUPAC name is 3-(4-methylphenyl)-7-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]chromen-4-one.

Molecular Properties

Compound Name3-(4-methylphenyl)-7-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]chromen-4-one
PubChem CID42607186
Molecular FormulaC26H17F3N2O4
Molecular Weight478.43 g/mol
Exact Mass478.11
IUPAC Name3-(4-methylphenyl)-7-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]chromen-4-one
SMILESCc1ccc(-c2coc3cc(OCc4noc(-c5cccc(C(F)(F)F)c5)n4)ccc3c2=O)cc1
InChIInChI=1S/C26H17F3N2O4/c1-15-5-7-16(8-6-15)21-13-34-22-12-19(9-10-20(22)24(21)32)33-14-23-30-25(35-31-23)17-3-2-4-18(11-17)26(27,28)29/h2-13H,14H2,1H3
InChIKeyRGQMOEXUFWMRLU-UHFFFAOYSA-N
XLogP6.42
TPSA78.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.43
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-7-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]chromen-4-one?
The IUPAC name of 3-(4-methylphenyl)-7-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]chromen-4-one (CID 42607186) is 3-(4-methylphenyl)-7-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]chromen-4-one.
What is the SMILES notation for 3-(4-methylphenyl)-7-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]chromen-4-one?
The canonical SMILES for 3-(4-methylphenyl)-7-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]chromen-4-one is Cc1ccc(-c2coc3cc(OCc4noc(-c5cccc(C(F)(F)F)c5)n4)ccc3c2=O)cc1.
What is the InChIKey of 3-(4-methylphenyl)-7-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]chromen-4-one?
The InChIKey is RGQMOEXUFWMRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F3N2O4/c1-15-5-7-16(8-6-15)21-13-34-22-12-19(9-10-20(22)24(21)32)33-14-23-30-25(35-31-23)17-3-2-4-18(11-17)26(27,28)29/h2-13H,14H2,1H3.
What are the key properties of 3-(4-methylphenyl)-7-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]chromen-4-one?
3-(4-methylphenyl)-7-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]chromen-4-one has a molecular weight of 478.43 g/mol, XLogP of 6.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-7-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]chromen-4-one is sourced from PubChem (CID 42607186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).