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

C26H14F6N2O5 — CID 87548026

IUPAC2-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]-3-(4-hydroxyphenyl)chromen-4-one
SMILESO=c1c(-c2ccc(O)cc2)c(OCc2noc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)oc2ccccc12
InChIInChI=1S/C26H14F6N2O5/c27-25(28,29)15-9-14(10-16(11-15)26(30,31)32)23-33-20(34-39-23)12-37-24-21(13-5-7-17(35)8-6-13)22(36)18-3-1-2-4-19(18)38-24/h1-11,35H,12H2
InChIKeyUYIPGIVCBHWCKY-UHFFFAOYSA-N
MW548.40 g/mol
LogP6.83
Rot. Bonds5

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

2-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]-3-(4-hydroxyphenyl)chromen-4-one (PubChem CID 87548026) has the molecular formula C26H14F6N2O5 and a molecular weight of 548.40 g/mol. Its IUPAC name is 2-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]-3-(4-hydroxyphenyl)chromen-4-one.

Molecular Properties

Compound Name2-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]-3-(4-hydroxyphenyl)chromen-4-one
PubChem CID87548026
Molecular FormulaC26H14F6N2O5
Molecular Weight548.40 g/mol
Exact Mass548.08
IUPAC Name2-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]-3-(4-hydroxyphenyl)chromen-4-one
SMILESO=c1c(-c2ccc(O)cc2)c(OCc2noc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)oc2ccccc12
InChIInChI=1S/C26H14F6N2O5/c27-25(28,29)15-9-14(10-16(11-15)26(30,31)32)23-33-20(34-39-23)12-37-24-21(13-5-7-17(35)8-6-13)22(36)18-3-1-2-4-19(18)38-24/h1-11,35H,12H2
InChIKeyUYIPGIVCBHWCKY-UHFFFAOYSA-N
XLogP6.83
TPSA98.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.40
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]-3-(4-hydroxyphenyl)chromen-4-one?
The IUPAC name of 2-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]-3-(4-hydroxyphenyl)chromen-4-one (CID 87548026) is 2-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]-3-(4-hydroxyphenyl)chromen-4-one.
What is the SMILES notation for 2-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]-3-(4-hydroxyphenyl)chromen-4-one?
The canonical SMILES for 2-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]-3-(4-hydroxyphenyl)chromen-4-one is O=c1c(-c2ccc(O)cc2)c(OCc2noc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)oc2ccccc12.
What is the InChIKey of 2-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]-3-(4-hydroxyphenyl)chromen-4-one?
The InChIKey is UYIPGIVCBHWCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14F6N2O5/c27-25(28,29)15-9-14(10-16(11-15)26(30,31)32)23-33-20(34-39-23)12-37-24-21(13-5-7-17(35)8-6-13)22(36)18-3-1-2-4-19(18)38-24/h1-11,35H,12H2.
What are the key properties of 2-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]-3-(4-hydroxyphenyl)chromen-4-one?
2-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]-3-(4-hydroxyphenyl)chromen-4-one has a molecular weight of 548.40 g/mol, XLogP of 6.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]-3-(4-hydroxyphenyl)chromen-4-one is sourced from PubChem (CID 87548026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).