7-[2-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]ethoxy]-3-(4-hydroxyphenyl)chromen-4-one

C27H17F4NO5 — CID 24960623

IUPAC7-[2-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]ethoxy]-3-(4-hydroxyphenyl)chromen-4-one
SMILESO=c1c(-c2ccc(O)cc2)coc2cc(OCCc3cnc(-c4cc(F)cc(C(F)(F)F)c4)o3)ccc12
InChIInChI=1S/C27H17F4NO5/c28-18-10-16(9-17(11-18)27(29,30)31)26-32-13-21(37-26)7-8-35-20-5-6-22-24(12-20)36-14-23(25(22)34)15-1-3-19(33)4-2-15/h1-6,9-14,33H,7-8H2
InChIKeyGBPXKSUYGHTFAK-UHFFFAOYSA-N
MW511.43 g/mol
LogP6.60
Rot. Bonds6

About 7-[2-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]ethoxy]-3-(4-hydroxyphenyl)chromen-4-one

7-[2-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]ethoxy]-3-(4-hydroxyphenyl)chromen-4-one (PubChem CID 24960623) has the molecular formula C27H17F4NO5 and a molecular weight of 511.43 g/mol. Its IUPAC name is 7-[2-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]ethoxy]-3-(4-hydroxyphenyl)chromen-4-one.

Molecular Properties

Compound Name7-[2-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]ethoxy]-3-(4-hydroxyphenyl)chromen-4-one
PubChem CID24960623
Molecular FormulaC27H17F4NO5
Molecular Weight511.43 g/mol
Exact Mass511.10
IUPAC Name7-[2-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]ethoxy]-3-(4-hydroxyphenyl)chromen-4-one
SMILESO=c1c(-c2ccc(O)cc2)coc2cc(OCCc3cnc(-c4cc(F)cc(C(F)(F)F)c4)o3)ccc12
InChIInChI=1S/C27H17F4NO5/c28-18-10-16(9-17(11-18)27(29,30)31)26-32-13-21(37-26)7-8-35-20-5-6-22-24(12-20)36-14-23(25(22)34)15-1-3-19(33)4-2-15/h1-6,9-14,33H,7-8H2
InChIKeyGBPXKSUYGHTFAK-UHFFFAOYSA-N
XLogP6.60
TPSA85.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.43
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]ethoxy]-3-(4-hydroxyphenyl)chromen-4-one?
The IUPAC name of 7-[2-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]ethoxy]-3-(4-hydroxyphenyl)chromen-4-one (CID 24960623) is 7-[2-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]ethoxy]-3-(4-hydroxyphenyl)chromen-4-one.
What is the SMILES notation for 7-[2-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]ethoxy]-3-(4-hydroxyphenyl)chromen-4-one?
The canonical SMILES for 7-[2-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]ethoxy]-3-(4-hydroxyphenyl)chromen-4-one is O=c1c(-c2ccc(O)cc2)coc2cc(OCCc3cnc(-c4cc(F)cc(C(F)(F)F)c4)o3)ccc12.
What is the InChIKey of 7-[2-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]ethoxy]-3-(4-hydroxyphenyl)chromen-4-one?
The InChIKey is GBPXKSUYGHTFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F4NO5/c28-18-10-16(9-17(11-18)27(29,30)31)26-32-13-21(37-26)7-8-35-20-5-6-22-24(12-20)36-14-23(25(22)34)15-1-3-19(33)4-2-15/h1-6,9-14,33H,7-8H2.
What are the key properties of 7-[2-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]ethoxy]-3-(4-hydroxyphenyl)chromen-4-one?
7-[2-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]ethoxy]-3-(4-hydroxyphenyl)chromen-4-one has a molecular weight of 511.43 g/mol, XLogP of 6.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]ethoxy]-3-(4-hydroxyphenyl)chromen-4-one is sourced from PubChem (CID 24960623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).