2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]pyran-4-one

C22H18F3NO3S — CID 135152070

IUPAC2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]pyran-4-one
SMILESO=c1cc(CN2Cc3ccccc3C2)occ1OCc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C22H18F3NO3S/c23-22(24,25)30-19-7-5-15(6-8-19)13-29-21-14-28-18(9-20(21)27)12-26-10-16-3-1-2-4-17(16)11-26/h1-9,14H,10-13H2
InChIKeyXZRAFKUVYWZTTD-UHFFFAOYSA-N
MW433.45 g/mol
LogP5.35
Rot. Bonds6

About 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]pyran-4-one

2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]pyran-4-one (PubChem CID 135152070) has the molecular formula C22H18F3NO3S and a molecular weight of 433.45 g/mol. Its IUPAC name is 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]pyran-4-one.

Molecular Properties

Compound Name2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]pyran-4-one
PubChem CID135152070
Molecular FormulaC22H18F3NO3S
Molecular Weight433.45 g/mol
Exact Mass433.10
IUPAC Name2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]pyran-4-one
SMILESO=c1cc(CN2Cc3ccccc3C2)occ1OCc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C22H18F3NO3S/c23-22(24,25)30-19-7-5-15(6-8-19)13-29-21-14-28-18(9-20(21)27)12-26-10-16-3-1-2-4-17(16)11-26/h1-9,14H,10-13H2
InChIKeyXZRAFKUVYWZTTD-UHFFFAOYSA-N
XLogP5.35
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.45
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]pyran-4-one?
The IUPAC name of 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]pyran-4-one (CID 135152070) is 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]pyran-4-one.
What is the SMILES notation for 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]pyran-4-one?
The canonical SMILES for 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]pyran-4-one is O=c1cc(CN2Cc3ccccc3C2)occ1OCc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]pyran-4-one?
The InChIKey is XZRAFKUVYWZTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO3S/c23-22(24,25)30-19-7-5-15(6-8-19)13-29-21-14-28-18(9-20(21)27)12-26-10-16-3-1-2-4-17(16)11-26/h1-9,14H,10-13H2.
What are the key properties of 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]pyran-4-one?
2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]pyran-4-one has a molecular weight of 433.45 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]pyran-4-one is sourced from PubChem (CID 135152070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).