[2-[4-[4-hydroxy-3-(trifluoromethoxy)phenyl]-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl] formate

C21H22F3NO4 — CID 139208783

IUPAC[2-[4-[4-hydroxy-3-(trifluoromethoxy)phenyl]-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl] formate
SMILESCC(C)(CCc1ccc(O)c(OC(F)(F)F)c1)N1Cc2cccc(OC=O)c2C1
InChIInChI=1S/C21H22F3NO4/c1-20(2,25-11-15-4-3-5-18(28-13-26)16(15)12-25)9-8-14-6-7-17(27)19(10-14)29-21(22,23)24/h3-7,10,13,27H,8-9,11-12H2,1-2H3
InChIKeySUYTVIUCSRBZAG-UHFFFAOYSA-N
MW409.40 g/mol
LogP4.55
Rot. Bonds7

About [2-[4-[4-hydroxy-3-(trifluoromethoxy)phenyl]-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl] formate

[2-[4-[4-hydroxy-3-(trifluoromethoxy)phenyl]-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl] formate (PubChem CID 139208783) has the molecular formula C21H22F3NO4 and a molecular weight of 409.40 g/mol. Its IUPAC name is [2-[4-[4-hydroxy-3-(trifluoromethoxy)phenyl]-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl] formate.

Molecular Properties

Compound Name[2-[4-[4-hydroxy-3-(trifluoromethoxy)phenyl]-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl] formate
PubChem CID139208783
Molecular FormulaC21H22F3NO4
Molecular Weight409.40 g/mol
Exact Mass409.15
IUPAC Name[2-[4-[4-hydroxy-3-(trifluoromethoxy)phenyl]-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl] formate
SMILESCC(C)(CCc1ccc(O)c(OC(F)(F)F)c1)N1Cc2cccc(OC=O)c2C1
InChIInChI=1S/C21H22F3NO4/c1-20(2,25-11-15-4-3-5-18(28-13-26)16(15)12-25)9-8-14-6-7-17(27)19(10-14)29-21(22,23)24/h3-7,10,13,27H,8-9,11-12H2,1-2H3
InChIKeySUYTVIUCSRBZAG-UHFFFAOYSA-N
XLogP4.55
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-(4-hydroxy-3-methylphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl] formate
CID 129155623
4-[3-methyl-3-[4-(methyl-methylidene-oxo-λ6-sulfanyl)-1,3-dihydroisoindol-2-yl]butyl]-2-(trifluoromethoxy)phenol
CID 163403242
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-[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-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-[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-(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
4-(3-methylbutyl)-2-(trifluoromethoxy)phenol
CID 123306584
4-[3-[5-(benzenesulfonyl)-1,3-dihydroisoindol-2-yl]-3-methylbutyl]-2-methoxyphenol
CID 118282999
4-(2-aminoethyl)-2-(trifluoromethoxy)phenol
CID 170868556

Frequently Asked Questions

What is the IUPAC name of [2-[4-[4-hydroxy-3-(trifluoromethoxy)phenyl]-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl] formate?
The IUPAC name of [2-[4-[4-hydroxy-3-(trifluoromethoxy)phenyl]-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl] formate (CID 139208783) is [2-[4-[4-hydroxy-3-(trifluoromethoxy)phenyl]-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl] formate.
What is the SMILES notation for [2-[4-[4-hydroxy-3-(trifluoromethoxy)phenyl]-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl] formate?
The canonical SMILES for [2-[4-[4-hydroxy-3-(trifluoromethoxy)phenyl]-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl] formate is CC(C)(CCc1ccc(O)c(OC(F)(F)F)c1)N1Cc2cccc(OC=O)c2C1.
What is the InChIKey of [2-[4-[4-hydroxy-3-(trifluoromethoxy)phenyl]-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl] formate?
The InChIKey is SUYTVIUCSRBZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO4/c1-20(2,25-11-15-4-3-5-18(28-13-26)16(15)12-25)9-8-14-6-7-17(27)19(10-14)29-21(22,23)24/h3-7,10,13,27H,8-9,11-12H2,1-2H3.
What are the key properties of [2-[4-[4-hydroxy-3-(trifluoromethoxy)phenyl]-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl] formate?
[2-[4-[4-hydroxy-3-(trifluoromethoxy)phenyl]-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl] formate has a molecular weight of 409.40 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[4-hydroxy-3-(trifluoromethoxy)phenyl]-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl] formate is sourced from PubChem (CID 139208783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).