2-[2-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]ethoxy]-3-(4-hydroxyphenyl)chromen-4-one

C26H16F4N2O5 — CID 91228763

IUPAC2-[2-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]ethoxy]-3-(4-hydroxyphenyl)chromen-4-one
SMILESO=c1c(-c2ccc(O)cc2)c(OCCc2noc(-c3cc(F)cc(C(F)(F)F)c3)n2)oc2ccccc12
InChIInChI=1S/C26H16F4N2O5/c27-17-12-15(11-16(13-17)26(28,29)30)24-31-21(32-37-24)9-10-35-25-22(14-5-7-18(33)8-6-14)23(34)19-3-1-2-4-20(19)36-25/h1-8,11-13,33H,9-10H2
InChIKeyYIURBIPFKLSCPL-UHFFFAOYSA-N
MW512.42 g/mol
LogP5.99
Rot. Bonds6

About 2-[2-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]ethoxy]-3-(4-hydroxyphenyl)chromen-4-one

2-[2-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]ethoxy]-3-(4-hydroxyphenyl)chromen-4-one (PubChem CID 91228763) has the molecular formula C26H16F4N2O5 and a molecular weight of 512.42 g/mol. Its IUPAC name is 2-[2-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]ethoxy]-3-(4-hydroxyphenyl)chromen-4-one.

Molecular Properties

Compound Name2-[2-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]ethoxy]-3-(4-hydroxyphenyl)chromen-4-one
PubChem CID91228763
Molecular FormulaC26H16F4N2O5
Molecular Weight512.42 g/mol
Exact Mass512.10
IUPAC Name2-[2-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]ethoxy]-3-(4-hydroxyphenyl)chromen-4-one
SMILESO=c1c(-c2ccc(O)cc2)c(OCCc2noc(-c3cc(F)cc(C(F)(F)F)c3)n2)oc2ccccc12
InChIInChI=1S/C26H16F4N2O5/c27-17-12-15(11-16(13-17)26(28,29)30)24-31-21(32-37-24)9-10-35-25-22(14-5-7-18(33)8-6-14)23(34)19-3-1-2-4-20(19)36-25/h1-8,11-13,33H,9-10H2
InChIKeyYIURBIPFKLSCPL-UHFFFAOYSA-N
XLogP5.99
TPSA98.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.42
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]ethoxy]-3-(4-hydroxyphenyl)chromen-4-one?
The IUPAC name of 2-[2-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]ethoxy]-3-(4-hydroxyphenyl)chromen-4-one (CID 91228763) is 2-[2-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]ethoxy]-3-(4-hydroxyphenyl)chromen-4-one.
What is the SMILES notation for 2-[2-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]ethoxy]-3-(4-hydroxyphenyl)chromen-4-one?
The canonical SMILES for 2-[2-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]ethoxy]-3-(4-hydroxyphenyl)chromen-4-one is O=c1c(-c2ccc(O)cc2)c(OCCc2noc(-c3cc(F)cc(C(F)(F)F)c3)n2)oc2ccccc12.
What is the InChIKey of 2-[2-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]ethoxy]-3-(4-hydroxyphenyl)chromen-4-one?
The InChIKey is YIURBIPFKLSCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F4N2O5/c27-17-12-15(11-16(13-17)26(28,29)30)24-31-21(32-37-24)9-10-35-25-22(14-5-7-18(33)8-6-14)23(34)19-3-1-2-4-20(19)36-25/h1-8,11-13,33H,9-10H2.
What are the key properties of 2-[2-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]ethoxy]-3-(4-hydroxyphenyl)chromen-4-one?
2-[2-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]ethoxy]-3-(4-hydroxyphenyl)chromen-4-one has a molecular weight of 512.42 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]ethoxy]-3-(4-hydroxyphenyl)chromen-4-one is sourced from PubChem (CID 91228763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).