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

C25H17F4NO4 — CID 59352276

IUPAC1'-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one
SMILESO=C1N(Cc2cc(C(F)(F)F)ccc2F)c2ccccc2C12COc1cc3c(cc12)OCCO3
InChIInChI=1S/C25H17F4NO4/c26-18-6-5-15(25(27,28)29)9-14(18)12-30-19-4-2-1-3-16(19)24(23(30)31)13-34-20-11-22-21(10-17(20)24)32-7-8-33-22/h1-6,9-11H,7-8,12-13H2
InChIKeyKWDBNROSYKKKME-UHFFFAOYSA-N
MW471.41 g/mol
LogP4.84
Rot. Bonds2

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

1'-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one (PubChem CID 59352276) has the molecular formula C25H17F4NO4 and a molecular weight of 471.41 g/mol. Its IUPAC name is 1'-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one
PubChem CID59352276
Molecular FormulaC25H17F4NO4
Molecular Weight471.41 g/mol
Exact Mass471.11
IUPAC Name1'-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one
SMILESO=C1N(Cc2cc(C(F)(F)F)ccc2F)c2ccccc2C12COc1cc3c(cc12)OCCO3
InChIInChI=1S/C25H17F4NO4/c26-18-6-5-15(25(27,28)29)9-14(18)12-30-19-4-2-1-3-16(19)24(23(30)31)13-34-20-11-22-21(10-17(20)24)32-7-8-33-22/h1-6,9-11H,7-8,12-13H2
InChIKeyKWDBNROSYKKKME-UHFFFAOYSA-N
XLogP4.84
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.41
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one?
The IUPAC name of 1'-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one (CID 59352276) is 1'-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one.
What is the SMILES notation for 1'-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one?
The canonical SMILES for 1'-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one is O=C1N(Cc2cc(C(F)(F)F)ccc2F)c2ccccc2C12COc1cc3c(cc12)OCCO3.
What is the InChIKey of 1'-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one?
The InChIKey is KWDBNROSYKKKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F4NO4/c26-18-6-5-15(25(27,28)29)9-14(18)12-30-19-4-2-1-3-16(19)24(23(30)31)13-34-20-11-22-21(10-17(20)24)32-7-8-33-22/h1-6,9-11H,7-8,12-13H2.
What are the key properties of 1'-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one?
1'-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one has a molecular weight of 471.41 g/mol, XLogP of 4.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one is sourced from PubChem (CID 59352276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).