3-(3-ethoxy-4-hydroxyphenyl)-7-hydroxy-2-(trifluoromethyl)chromen-4-one

C18H13F3O5 — CID 86714338

IUPAC3-(3-ethoxy-4-hydroxyphenyl)-7-hydroxy-2-(trifluoromethyl)chromen-4-one
SMILESCCOc1cc(-c2c(C(F)(F)F)oc3cc(O)ccc3c2=O)ccc1O
InChIInChI=1S/C18H13F3O5/c1-2-25-14-7-9(3-6-12(14)23)15-16(24)11-5-4-10(22)8-13(11)26-17(15)18(19,20)21/h3-8,22-23H,2H2,1H3
InChIKeyRKAVGSOCEVQIQT-UHFFFAOYSA-N
MW366.29 g/mol
LogP4.29
Rot. Bonds3

About 3-(3-ethoxy-4-hydroxyphenyl)-7-hydroxy-2-(trifluoromethyl)chromen-4-one

3-(3-ethoxy-4-hydroxyphenyl)-7-hydroxy-2-(trifluoromethyl)chromen-4-one (PubChem CID 86714338) has the molecular formula C18H13F3O5 and a molecular weight of 366.29 g/mol. Its IUPAC name is 3-(3-ethoxy-4-hydroxyphenyl)-7-hydroxy-2-(trifluoromethyl)chromen-4-one.

Molecular Properties

Compound Name3-(3-ethoxy-4-hydroxyphenyl)-7-hydroxy-2-(trifluoromethyl)chromen-4-one
PubChem CID86714338
Molecular FormulaC18H13F3O5
Molecular Weight366.29 g/mol
Exact Mass366.07
IUPAC Name3-(3-ethoxy-4-hydroxyphenyl)-7-hydroxy-2-(trifluoromethyl)chromen-4-one
SMILESCCOc1cc(-c2c(C(F)(F)F)oc3cc(O)ccc3c2=O)ccc1O
InChIInChI=1S/C18H13F3O5/c1-2-25-14-7-9(3-6-12(14)23)15-16(24)11-5-4-10(22)8-13(11)26-17(15)18(19,20)21/h3-8,22-23H,2H2,1H3
InChIKeyRKAVGSOCEVQIQT-UHFFFAOYSA-N
XLogP4.29
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.29
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxy-4-hydroxyphenyl)-7-hydroxy-2-(trifluoromethyl)chromen-4-one?
The IUPAC name of 3-(3-ethoxy-4-hydroxyphenyl)-7-hydroxy-2-(trifluoromethyl)chromen-4-one (CID 86714338) is 3-(3-ethoxy-4-hydroxyphenyl)-7-hydroxy-2-(trifluoromethyl)chromen-4-one.
What is the SMILES notation for 3-(3-ethoxy-4-hydroxyphenyl)-7-hydroxy-2-(trifluoromethyl)chromen-4-one?
The canonical SMILES for 3-(3-ethoxy-4-hydroxyphenyl)-7-hydroxy-2-(trifluoromethyl)chromen-4-one is CCOc1cc(-c2c(C(F)(F)F)oc3cc(O)ccc3c2=O)ccc1O.
What is the InChIKey of 3-(3-ethoxy-4-hydroxyphenyl)-7-hydroxy-2-(trifluoromethyl)chromen-4-one?
The InChIKey is RKAVGSOCEVQIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3O5/c1-2-25-14-7-9(3-6-12(14)23)15-16(24)11-5-4-10(22)8-13(11)26-17(15)18(19,20)21/h3-8,22-23H,2H2,1H3.
What are the key properties of 3-(3-ethoxy-4-hydroxyphenyl)-7-hydroxy-2-(trifluoromethyl)chromen-4-one?
3-(3-ethoxy-4-hydroxyphenyl)-7-hydroxy-2-(trifluoromethyl)chromen-4-one has a molecular weight of 366.29 g/mol, XLogP of 4.29, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxy-4-hydroxyphenyl)-7-hydroxy-2-(trifluoromethyl)chromen-4-one is sourced from PubChem (CID 86714338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).