4-[3-methyl-3-[4-(methyl-methylidene-oxo-λ6-sulfanyl)-1,3-dihydroisoindol-2-yl]butyl]-2-(trifluoromethoxy)phenol

C22H26F3NO3S — CID 163403242

IUPAC4-[3-methyl-3-[4-(methyl-methylidene-oxo-λ6-sulfanyl)-1,3-dihydroisoindol-2-yl]butyl]-2-(trifluoromethoxy)phenol
SMILESC=S(C)(=O)c1cccc2c1CN(C(C)(C)CCc1ccc(O)c(OC(F)(F)F)c1)C2
InChIInChI=1S/C22H26F3NO3S/c1-21(2,11-10-15-8-9-18(27)19(12-15)29-22(23,24)25)26-13-16-6-5-7-20(17(16)14-26)30(3,4)28/h5-9,12,27H,3,10-11,13-14H2,1-2,4H3
InChIKeyLBPUQXFHLZSSKO-UHFFFAOYSA-N
MW441.52 g/mol
LogP4.72
Rot. Bonds6

About 4-[3-methyl-3-[4-(methyl-methylidene-oxo-λ6-sulfanyl)-1,3-dihydroisoindol-2-yl]butyl]-2-(trifluoromethoxy)phenol

4-[3-methyl-3-[4-(methyl-methylidene-oxo-λ6-sulfanyl)-1,3-dihydroisoindol-2-yl]butyl]-2-(trifluoromethoxy)phenol (PubChem CID 163403242) has the molecular formula C22H26F3NO3S and a molecular weight of 441.52 g/mol. Its IUPAC name is 4-[3-methyl-3-[4-(methyl-methylidene-oxo-λ6-sulfanyl)-1,3-dihydroisoindol-2-yl]butyl]-2-(trifluoromethoxy)phenol.

Molecular Properties

Compound Name4-[3-methyl-3-[4-(methyl-methylidene-oxo-λ6-sulfanyl)-1,3-dihydroisoindol-2-yl]butyl]-2-(trifluoromethoxy)phenol
PubChem CID163403242
Molecular FormulaC22H26F3NO3S
Molecular Weight441.52 g/mol
Exact Mass441.16
IUPAC Name4-[3-methyl-3-[4-(methyl-methylidene-oxo-λ6-sulfanyl)-1,3-dihydroisoindol-2-yl]butyl]-2-(trifluoromethoxy)phenol
SMILESC=S(C)(=O)c1cccc2c1CN(C(C)(C)CCc1ccc(O)c(OC(F)(F)F)c1)C2
InChIInChI=1S/C22H26F3NO3S/c1-21(2,11-10-15-8-9-18(27)19(12-15)29-22(23,24)25)26-13-16-6-5-7-20(17(16)14-26)30(3,4)28/h5-9,12,27H,3,10-11,13-14H2,1-2,4H3
InChIKeyLBPUQXFHLZSSKO-UHFFFAOYSA-N
XLogP4.72
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[2-[4-[4-hydroxy-3-(trifluoromethoxy)phenyl]-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl] formate
CID 139208783
2-[2-methyl-1-[4-[3-methyl-3-(4-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-(trifluoromethoxy)phenoxy]propan-2-yl]oxy-4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]phenol
CID 139304944
2-[4-[4-hydroxy-3-[(2-methylpropan-2-yl)oxy]phenyl]-2-methylbutan-2-yl]-N,N-dimethyl-1,3-dihydroisoindole-4-carboxamide
CID 118282980
2-methoxy-4-[3-methyl-3-[4-[methyl(methylidene)-λ4-sulfanyl]-1,3-dihydroisoindol-2-yl]butyl]phenol
CID 165134934
[2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-piperazin-1-ylmethanone
CID 118278079
2-chloro-4-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]phenol
CID 118282814
2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-N-(2-methoxyethyl)-1,3-dihydroisoindole-4-carboxamide
CID 118283024
[2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-piperazin-1-ylmethanone;methane
CID 162193579
prop-2-enyl 4-[2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindole-4-carbonyl]piperazine-1-carboxylate
CID 142475202
4-[3-[5-(benzenesulfonyl)-1,3-dihydroisoindol-2-yl]-3-methylbutyl]-2-methoxyphenol
CID 118282999
2-butoxy-4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]phenol
CID 129161144
4-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-methoxyphenol;[4-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-methoxyphenyl] N,N-dimethylcarbamate;[4-[3-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-methoxyphenyl] N,N-dimethylcarbamate
CID 159082266

Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-3-[4-(methyl-methylidene-oxo-λ6-sulfanyl)-1,3-dihydroisoindol-2-yl]butyl]-2-(trifluoromethoxy)phenol?
The IUPAC name of 4-[3-methyl-3-[4-(methyl-methylidene-oxo-λ6-sulfanyl)-1,3-dihydroisoindol-2-yl]butyl]-2-(trifluoromethoxy)phenol (CID 163403242) is 4-[3-methyl-3-[4-(methyl-methylidene-oxo-λ6-sulfanyl)-1,3-dihydroisoindol-2-yl]butyl]-2-(trifluoromethoxy)phenol.
What is the SMILES notation for 4-[3-methyl-3-[4-(methyl-methylidene-oxo-λ6-sulfanyl)-1,3-dihydroisoindol-2-yl]butyl]-2-(trifluoromethoxy)phenol?
The canonical SMILES for 4-[3-methyl-3-[4-(methyl-methylidene-oxo-λ6-sulfanyl)-1,3-dihydroisoindol-2-yl]butyl]-2-(trifluoromethoxy)phenol is C=S(C)(=O)c1cccc2c1CN(C(C)(C)CCc1ccc(O)c(OC(F)(F)F)c1)C2.
What is the InChIKey of 4-[3-methyl-3-[4-(methyl-methylidene-oxo-λ6-sulfanyl)-1,3-dihydroisoindol-2-yl]butyl]-2-(trifluoromethoxy)phenol?
The InChIKey is LBPUQXFHLZSSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3NO3S/c1-21(2,11-10-15-8-9-18(27)19(12-15)29-22(23,24)25)26-13-16-6-5-7-20(17(16)14-26)30(3,4)28/h5-9,12,27H,3,10-11,13-14H2,1-2,4H3.
What are the key properties of 4-[3-methyl-3-[4-(methyl-methylidene-oxo-λ6-sulfanyl)-1,3-dihydroisoindol-2-yl]butyl]-2-(trifluoromethoxy)phenol?
4-[3-methyl-3-[4-(methyl-methylidene-oxo-λ6-sulfanyl)-1,3-dihydroisoindol-2-yl]butyl]-2-(trifluoromethoxy)phenol has a molecular weight of 441.52 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-3-[4-(methyl-methylidene-oxo-λ6-sulfanyl)-1,3-dihydroisoindol-2-yl]butyl]-2-(trifluoromethoxy)phenol is sourced from PubChem (CID 163403242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).