7-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]-3-(6-methoxy-3-pyridinyl)chromen-4-one

C25H15F4N3O5 — CID 67278866

IUPAC7-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]-3-(6-methoxy-3-pyridinyl)chromen-4-one
SMILESCOc1ccc(-c2coc3cc(OCc4noc(-c5cc(F)cc(C(F)(F)F)c5)n4)ccc3c2=O)cn1
InChIInChI=1S/C25H15F4N3O5/c1-34-22-5-2-13(10-30-22)19-11-36-20-9-17(3-4-18(20)23(19)33)35-12-21-31-24(37-32-21)14-6-15(25(27,28)29)8-16(26)7-14/h2-11H,12H2,1H3
InChIKeyQRYRMWAXXGGTJJ-UHFFFAOYSA-N
MW513.40 g/mol
LogP5.65
Rot. Bonds6

About 7-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]-3-(6-methoxy-3-pyridinyl)chromen-4-one

7-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]-3-(6-methoxy-3-pyridinyl)chromen-4-one (PubChem CID 67278866) has the molecular formula C25H15F4N3O5 and a molecular weight of 513.40 g/mol. Its IUPAC name is 7-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]-3-(6-methoxy-3-pyridinyl)chromen-4-one.

Molecular Properties

Compound Name7-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]-3-(6-methoxy-3-pyridinyl)chromen-4-one
PubChem CID67278866
Molecular FormulaC25H15F4N3O5
Molecular Weight513.40 g/mol
Exact Mass513.09
IUPAC Name7-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]-3-(6-methoxy-3-pyridinyl)chromen-4-one
SMILESCOc1ccc(-c2coc3cc(OCc4noc(-c5cc(F)cc(C(F)(F)F)c5)n4)ccc3c2=O)cn1
InChIInChI=1S/C25H15F4N3O5/c1-34-22-5-2-13(10-30-22)19-11-36-20-9-17(3-4-18(20)23(19)33)35-12-21-31-24(37-32-21)14-6-15(25(27,28)29)8-16(26)7-14/h2-11H,12H2,1H3
InChIKeyQRYRMWAXXGGTJJ-UHFFFAOYSA-N
XLogP5.65
TPSA100.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.40
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]-3-(6-methoxy-3-pyridinyl)chromen-4-one?
The IUPAC name of 7-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]-3-(6-methoxy-3-pyridinyl)chromen-4-one (CID 67278866) is 7-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]-3-(6-methoxy-3-pyridinyl)chromen-4-one.
What is the SMILES notation for 7-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]-3-(6-methoxy-3-pyridinyl)chromen-4-one?
The canonical SMILES for 7-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]-3-(6-methoxy-3-pyridinyl)chromen-4-one is COc1ccc(-c2coc3cc(OCc4noc(-c5cc(F)cc(C(F)(F)F)c5)n4)ccc3c2=O)cn1.
What is the InChIKey of 7-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]-3-(6-methoxy-3-pyridinyl)chromen-4-one?
The InChIKey is QRYRMWAXXGGTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F4N3O5/c1-34-22-5-2-13(10-30-22)19-11-36-20-9-17(3-4-18(20)23(19)33)35-12-21-31-24(37-32-21)14-6-15(25(27,28)29)8-16(26)7-14/h2-11H,12H2,1H3.
What are the key properties of 7-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]-3-(6-methoxy-3-pyridinyl)chromen-4-one?
7-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]-3-(6-methoxy-3-pyridinyl)chromen-4-one has a molecular weight of 513.40 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]-3-(6-methoxy-3-pyridinyl)chromen-4-one is sourced from PubChem (CID 67278866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).