2-[3-(trifluoromethyl)phenyl]spiro[1,3-dioxane-5,3'-2H-chromene]-4'-one

C19H15F3O4 — CID 1486156

IUPAC2-[3-(trifluoromethyl)phenyl]spiro[1,3-dioxane-5,3'-2H-chromene]-4'-one
SMILESO=C1c2ccccc2OCC12COC(c1cccc(C(F)(F)F)c1)OC2
InChIInChI=1S/C19H15F3O4/c20-19(21,22)13-5-3-4-12(8-13)17-25-10-18(11-26-17)9-24-15-7-2-1-6-14(15)16(18)23/h1-8,17H,9-11H2
InChIKeyICWFJOPMJIHFMX-UHFFFAOYSA-N
MW364.32 g/mol
LogP4.01
Rot. Bonds1

About 2-[3-(trifluoromethyl)phenyl]spiro[1,3-dioxane-5,3'-2H-chromene]-4'-one

2-[3-(trifluoromethyl)phenyl]spiro[1,3-dioxane-5,3'-2H-chromene]-4'-one (PubChem CID 1486156) has the molecular formula C19H15F3O4 and a molecular weight of 364.32 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)phenyl]spiro[1,3-dioxane-5,3'-2H-chromene]-4'-one.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)phenyl]spiro[1,3-dioxane-5,3'-2H-chromene]-4'-one
PubChem CID1486156
Molecular FormulaC19H15F3O4
Molecular Weight364.32 g/mol
Exact Mass364.09
IUPAC Name2-[3-(trifluoromethyl)phenyl]spiro[1,3-dioxane-5,3'-2H-chromene]-4'-one
SMILESO=C1c2ccccc2OCC12COC(c1cccc(C(F)(F)F)c1)OC2
InChIInChI=1S/C19H15F3O4/c20-19(21,22)13-5-3-4-12(8-13)17-25-10-18(11-26-17)9-24-15-7-2-1-6-14(15)16(18)23/h1-8,17H,9-11H2
InChIKeyICWFJOPMJIHFMX-UHFFFAOYSA-N
XLogP4.01
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.32
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)phenyl]spiro[1,3-dioxane-5,3'-2H-chromene]-4'-one?
The IUPAC name of 2-[3-(trifluoromethyl)phenyl]spiro[1,3-dioxane-5,3'-2H-chromene]-4'-one (CID 1486156) is 2-[3-(trifluoromethyl)phenyl]spiro[1,3-dioxane-5,3'-2H-chromene]-4'-one.
What is the SMILES notation for 2-[3-(trifluoromethyl)phenyl]spiro[1,3-dioxane-5,3'-2H-chromene]-4'-one?
The canonical SMILES for 2-[3-(trifluoromethyl)phenyl]spiro[1,3-dioxane-5,3'-2H-chromene]-4'-one is O=C1c2ccccc2OCC12COC(c1cccc(C(F)(F)F)c1)OC2.
What is the InChIKey of 2-[3-(trifluoromethyl)phenyl]spiro[1,3-dioxane-5,3'-2H-chromene]-4'-one?
The InChIKey is ICWFJOPMJIHFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3O4/c20-19(21,22)13-5-3-4-12(8-13)17-25-10-18(11-26-17)9-24-15-7-2-1-6-14(15)16(18)23/h1-8,17H,9-11H2.
What are the key properties of 2-[3-(trifluoromethyl)phenyl]spiro[1,3-dioxane-5,3'-2H-chromene]-4'-one?
2-[3-(trifluoromethyl)phenyl]spiro[1,3-dioxane-5,3'-2H-chromene]-4'-one has a molecular weight of 364.32 g/mol, XLogP of 4.01, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)phenyl]spiro[1,3-dioxane-5,3'-2H-chromene]-4'-one is sourced from PubChem (CID 1486156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).