3-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-2-(trifluoromethyl)chromen-4-one

C17H9F3O6 — CID 89198882

IUPAC3-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-2-(trifluoromethyl)chromen-4-one
SMILESO=c1c(-c2ccc3c(c2)OCO3)c(C(F)(F)F)oc2cc(O)cc(O)c12
InChIInChI=1S/C17H9F3O6/c18-17(19,20)16-13(7-1-2-10-11(3-7)25-6-24-10)15(23)14-9(22)4-8(21)5-12(14)26-16/h1-5,21-22H,6H2
InChIKeyBLEYJVDLCOWSGI-UHFFFAOYSA-N
MW366.25 g/mol
LogP3.62
Rot. Bonds1

About 3-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-2-(trifluoromethyl)chromen-4-one

3-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-2-(trifluoromethyl)chromen-4-one (PubChem CID 89198882) has the molecular formula C17H9F3O6 and a molecular weight of 366.25 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-2-(trifluoromethyl)chromen-4-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-2-(trifluoromethyl)chromen-4-one
PubChem CID89198882
Molecular FormulaC17H9F3O6
Molecular Weight366.25 g/mol
Exact Mass366.04
IUPAC Name3-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-2-(trifluoromethyl)chromen-4-one
SMILESO=c1c(-c2ccc3c(c2)OCO3)c(C(F)(F)F)oc2cc(O)cc(O)c12
InChIInChI=1S/C17H9F3O6/c18-17(19,20)16-13(7-1-2-10-11(3-7)25-6-24-10)15(23)14-9(22)4-8(21)5-12(14)26-16/h1-5,21-22H,6H2
InChIKeyBLEYJVDLCOWSGI-UHFFFAOYSA-N
XLogP3.62
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.25
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,7-dihydroxychromen-4-one
CID 25267158
2-(1,3-benzodioxol-5-yl)-5-hydroxy-3,7-dimethoxychromen-4-one
CID 5466137
[3-(1,3-benzodioxol-5-yl)-7-hydroxy-4-oxo-6-propyl-2-(trifluoromethyl)chromen-8-yl]methyl-dimethylazanium
CID 1386514
methyl 2-[2-(1,3-benzodioxol-5-yl)-3,5-dihydroxyphenyl]acetate
CID 11208853
[3-(4-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 1,3-benzodioxole-5-carboxylate
CID 2024782
5,7-dihydroxy-3-(4-hydroxyphenyl)-2-nitrochromen-4-one
CID 121230902
3-(3-ethoxy-4-hydroxyphenyl)-7-hydroxy-2-(trifluoromethyl)chromen-4-one
CID 86714338
2-(1,3-benzodioxol-5-yl)-3,5-ditert-butylphenol
CID 10336510
3-(1,3-benzodioxol-5-yl)-6-hydroxychromen-2-one
CID 44562448
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methylchromen-4-one
CID 15661821
methyl 5,7-dihydroxy-3-(4-hydroxyphenyl)-4-oxochromene-2-carboxylate
CID 15598743
4-(1,3-benzodioxol-5-yl)benzene-1,2-diol
CID 141023999

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-2-(trifluoromethyl)chromen-4-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-2-(trifluoromethyl)chromen-4-one (CID 89198882) is 3-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-2-(trifluoromethyl)chromen-4-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-2-(trifluoromethyl)chromen-4-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-2-(trifluoromethyl)chromen-4-one is O=c1c(-c2ccc3c(c2)OCO3)c(C(F)(F)F)oc2cc(O)cc(O)c12.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-2-(trifluoromethyl)chromen-4-one?
The InChIKey is BLEYJVDLCOWSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F3O6/c18-17(19,20)16-13(7-1-2-10-11(3-7)25-6-24-10)15(23)14-9(22)4-8(21)5-12(14)26-16/h1-5,21-22H,6H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-2-(trifluoromethyl)chromen-4-one?
3-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-2-(trifluoromethyl)chromen-4-one has a molecular weight of 366.25 g/mol, XLogP of 3.62, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-2-(trifluoromethyl)chromen-4-one is sourced from PubChem (CID 89198882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).