1'-[[2-(trifluoromethyl)phenyl]methyl]spiro[3,5a,7,8a-tetrahydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one

C25H20F3NO4 — CID 77441881

IUPAC1'-[[2-(trifluoromethyl)phenyl]methyl]spiro[3,5a,7,8a-tetrahydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one
SMILESO=C1N(Cc2ccccc2C(F)(F)F)c2ccccc2C12COC1C=C3OCCOC3=CC12
InChIInChI=1S/C25H20F3NO4/c26-25(27,28)16-6-2-1-5-15(16)13-29-19-8-4-3-7-17(19)24(23(29)30)14-33-20-12-22-21(11-18(20)24)31-9-10-32-22/h1-8,11-12,18,20H,9-10,13-14H2
InChIKeyGKABWJYRJSWSTL-UHFFFAOYSA-N
MW455.43 g/mol
LogP4.33
Rot. Bonds2

About 1'-[[2-(trifluoromethyl)phenyl]methyl]spiro[3,5a,7,8a-tetrahydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one

1'-[[2-(trifluoromethyl)phenyl]methyl]spiro[3,5a,7,8a-tetrahydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one (PubChem CID 77441881) has the molecular formula C25H20F3NO4 and a molecular weight of 455.43 g/mol. Its IUPAC name is 1'-[[2-(trifluoromethyl)phenyl]methyl]spiro[3,5a,7,8a-tetrahydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-[[2-(trifluoromethyl)phenyl]methyl]spiro[3,5a,7,8a-tetrahydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one
PubChem CID77441881
Molecular FormulaC25H20F3NO4
Molecular Weight455.43 g/mol
Exact Mass455.13
IUPAC Name1'-[[2-(trifluoromethyl)phenyl]methyl]spiro[3,5a,7,8a-tetrahydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one
SMILESO=C1N(Cc2ccccc2C(F)(F)F)c2ccccc2C12COC1C=C3OCCOC3=CC12
InChIInChI=1S/C25H20F3NO4/c26-25(27,28)16-6-2-1-5-15(16)13-29-19-8-4-3-7-17(19)24(23(29)30)14-33-20-12-22-21(11-18(20)24)31-9-10-32-22/h1-8,11-12,18,20H,9-10,13-14H2
InChIKeyGKABWJYRJSWSTL-UHFFFAOYSA-N
XLogP4.33
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.43
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-[[2-(trifluoromethyl)phenyl]methyl]spiro[3,5a,7,8a-tetrahydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one?
The IUPAC name of 1'-[[2-(trifluoromethyl)phenyl]methyl]spiro[3,5a,7,8a-tetrahydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one (CID 77441881) is 1'-[[2-(trifluoromethyl)phenyl]methyl]spiro[3,5a,7,8a-tetrahydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one.
What is the SMILES notation for 1'-[[2-(trifluoromethyl)phenyl]methyl]spiro[3,5a,7,8a-tetrahydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one?
The canonical SMILES for 1'-[[2-(trifluoromethyl)phenyl]methyl]spiro[3,5a,7,8a-tetrahydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one is O=C1N(Cc2ccccc2C(F)(F)F)c2ccccc2C12COC1C=C3OCCOC3=CC12.
What is the InChIKey of 1'-[[2-(trifluoromethyl)phenyl]methyl]spiro[3,5a,7,8a-tetrahydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one?
The InChIKey is GKABWJYRJSWSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3NO4/c26-25(27,28)16-6-2-1-5-15(16)13-29-19-8-4-3-7-17(19)24(23(29)30)14-33-20-12-22-21(11-18(20)24)31-9-10-32-22/h1-8,11-12,18,20H,9-10,13-14H2.
What are the key properties of 1'-[[2-(trifluoromethyl)phenyl]methyl]spiro[3,5a,7,8a-tetrahydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one?
1'-[[2-(trifluoromethyl)phenyl]methyl]spiro[3,5a,7,8a-tetrahydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one has a molecular weight of 455.43 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[[2-(trifluoromethyl)phenyl]methyl]spiro[3,5a,7,8a-tetrahydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one is sourced from PubChem (CID 77441881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).