8-[3,5-bis(trifluoromethyl)phenyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one

C18H7F9O3 — CID 172877997

IUPAC8-[3,5-bis(trifluoromethyl)phenyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one
SMILESO=c1cc(C(F)(F)F)oc2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(O)ccc12
InChIInChI=1S/C18H7F9O3/c19-16(20,21)8-3-7(4-9(5-8)17(22,23)24)14-11(28)2-1-10-12(29)6-13(18(25,26)27)30-15(10)14/h1-6,28H
InChIKeyBXEXTEJSFHHDLW-UHFFFAOYSA-N
MW442.23 g/mol
LogP6.22
Rot. Bonds1

About 8-[3,5-bis(trifluoromethyl)phenyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one

8-[3,5-bis(trifluoromethyl)phenyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one (PubChem CID 172877997) has the molecular formula C18H7F9O3 and a molecular weight of 442.23 g/mol. Its IUPAC name is 8-[3,5-bis(trifluoromethyl)phenyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one.

Molecular Properties

Compound Name8-[3,5-bis(trifluoromethyl)phenyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one
PubChem CID172877997
Molecular FormulaC18H7F9O3
Molecular Weight442.23 g/mol
Exact Mass442.03
IUPAC Name8-[3,5-bis(trifluoromethyl)phenyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one
SMILESO=c1cc(C(F)(F)F)oc2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(O)ccc12
InChIInChI=1S/C18H7F9O3/c19-16(20,21)8-3-7(4-9(5-8)17(22,23)24)14-11(28)2-1-10-12(29)6-13(18(25,26)27)30-15(10)14/h1-6,28H
InChIKeyBXEXTEJSFHHDLW-UHFFFAOYSA-N
XLogP6.22
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.23
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-[3,5-bis(trifluoromethyl)phenyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one?
The IUPAC name of 8-[3,5-bis(trifluoromethyl)phenyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one (CID 172877997) is 8-[3,5-bis(trifluoromethyl)phenyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one.
What is the SMILES notation for 8-[3,5-bis(trifluoromethyl)phenyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one?
The canonical SMILES for 8-[3,5-bis(trifluoromethyl)phenyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one is O=c1cc(C(F)(F)F)oc2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(O)ccc12.
What is the InChIKey of 8-[3,5-bis(trifluoromethyl)phenyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one?
The InChIKey is BXEXTEJSFHHDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H7F9O3/c19-16(20,21)8-3-7(4-9(5-8)17(22,23)24)14-11(28)2-1-10-12(29)6-13(18(25,26)27)30-15(10)14/h1-6,28H.
What are the key properties of 8-[3,5-bis(trifluoromethyl)phenyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one?
8-[3,5-bis(trifluoromethyl)phenyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one has a molecular weight of 442.23 g/mol, XLogP of 6.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3,5-bis(trifluoromethyl)phenyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one is sourced from PubChem (CID 172877997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).