2-[7-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methoxy]-4-oxochromen-3-yl]benzonitrile

C26H13F4N3O4 — CID 90983025

IUPAC2-[7-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methoxy]-4-oxochromen-3-yl]benzonitrile
SMILESN#Cc1ccccc1-c1coc2cc(OCc3nnc(-c4cc(F)cc(C(F)(F)F)c4)o3)ccc2c1=O
InChIInChI=1S/C26H13F4N3O4/c27-17-8-15(7-16(9-17)26(28,29)30)25-33-32-23(37-25)13-35-18-5-6-20-22(10-18)36-12-21(24(20)34)19-4-2-1-3-14(19)11-31/h1-10,12H,13H2
InChIKeyAFMPMAXHWXJBCF-UHFFFAOYSA-N
MW507.40 g/mol
LogP6.12
Rot. Bonds5

About 2-[7-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methoxy]-4-oxochromen-3-yl]benzonitrile

2-[7-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methoxy]-4-oxochromen-3-yl]benzonitrile (PubChem CID 90983025) has the molecular formula C26H13F4N3O4 and a molecular weight of 507.40 g/mol. Its IUPAC name is 2-[7-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methoxy]-4-oxochromen-3-yl]benzonitrile.

Molecular Properties

Compound Name2-[7-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methoxy]-4-oxochromen-3-yl]benzonitrile
PubChem CID90983025
Molecular FormulaC26H13F4N3O4
Molecular Weight507.40 g/mol
Exact Mass507.08
IUPAC Name2-[7-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methoxy]-4-oxochromen-3-yl]benzonitrile
SMILESN#Cc1ccccc1-c1coc2cc(OCc3nnc(-c4cc(F)cc(C(F)(F)F)c4)o3)ccc2c1=O
InChIInChI=1S/C26H13F4N3O4/c27-17-8-15(7-16(9-17)26(28,29)30)25-33-32-23(37-25)13-35-18-5-6-20-22(10-18)36-12-21(24(20)34)19-4-2-1-3-14(19)11-31/h1-10,12H,13H2
InChIKeyAFMPMAXHWXJBCF-UHFFFAOYSA-N
XLogP6.12
TPSA102.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.40
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2,3-ditert-butylphenyl)-7-[[2-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]chromen-4-one
CID 123296918
tris[3-[4-[7-[[2-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]-4-oxochromen-3-yl]phenoxy]-2,2,4,4-tetramethylpentan-3-yl] phosphate
CID 87336705
3-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-7-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]chromen-4-one
CID 67279013
3-(4-methylphenyl)-7-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]chromen-4-one
CID 42607186
3-(2-methoxyphenyl)-7-[(2,3,4,5,6-pentafluorophenyl)methoxy]chromen-4-one
CID 2038118
3-phenyl-7-(2-phenylethoxy)chromen-4-one
CID 23878926
2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methoxy]benzonitrile
CID 2714605
N-(4-fluorophenyl)-2-(4-oxo-3-phenylchromen-7-yl)oxyacetamide
CID 1191267
2-(4-oxo-3-phenylchromen-7-yl)oxyacetic acid
CID 15122627
7-(3-methylbutoxy)-3-phenylchromen-4-one
CID 23931723
4-ethyl-7-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]chromen-2-one
CID 38829443
7-[(2-methoxyphenyl)methoxy]-3-(4-nitrophenyl)chromen-4-one
CID 2196952

Frequently Asked Questions

What is the IUPAC name of 2-[7-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methoxy]-4-oxochromen-3-yl]benzonitrile?
The IUPAC name of 2-[7-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methoxy]-4-oxochromen-3-yl]benzonitrile (CID 90983025) is 2-[7-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methoxy]-4-oxochromen-3-yl]benzonitrile.
What is the SMILES notation for 2-[7-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methoxy]-4-oxochromen-3-yl]benzonitrile?
The canonical SMILES for 2-[7-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methoxy]-4-oxochromen-3-yl]benzonitrile is N#Cc1ccccc1-c1coc2cc(OCc3nnc(-c4cc(F)cc(C(F)(F)F)c4)o3)ccc2c1=O.
What is the InChIKey of 2-[7-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methoxy]-4-oxochromen-3-yl]benzonitrile?
The InChIKey is AFMPMAXHWXJBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H13F4N3O4/c27-17-8-15(7-16(9-17)26(28,29)30)25-33-32-23(37-25)13-35-18-5-6-20-22(10-18)36-12-21(24(20)34)19-4-2-1-3-14(19)11-31/h1-10,12H,13H2.
What are the key properties of 2-[7-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methoxy]-4-oxochromen-3-yl]benzonitrile?
2-[7-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methoxy]-4-oxochromen-3-yl]benzonitrile has a molecular weight of 507.40 g/mol, XLogP of 6.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methoxy]-4-oxochromen-3-yl]benzonitrile is sourced from PubChem (CID 90983025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).