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

C21H25NO3 — CID 129155623

IUPAC[2-[4-(4-hydroxy-3-methylphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl] formate
SMILESCc1cc(CCC(C)(C)N2Cc3cccc(OC=O)c3C2)ccc1O
InChIInChI=1S/C21H25NO3/c1-15-11-16(7-8-19(15)24)9-10-21(2,3)22-12-17-5-4-6-20(25-14-23)18(17)13-22/h4-8,11,14,24H,9-10,12-13H2,1-3H3
InChIKeyHJLKMHWQLVEUDF-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.96
Rot. Bonds6

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

[2-[4-(4-hydroxy-3-methylphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl] formate (PubChem CID 129155623) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is [2-[4-(4-hydroxy-3-methylphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl] formate.

Molecular Properties

Compound Name[2-[4-(4-hydroxy-3-methylphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl] formate
PubChem CID129155623
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name[2-[4-(4-hydroxy-3-methylphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl] formate
SMILESCc1cc(CCC(C)(C)N2Cc3cccc(OC=O)c3C2)ccc1O
InChIInChI=1S/C21H25NO3/c1-15-11-16(7-8-19(15)24)9-10-21(2,3)22-12-17-5-4-6-20(25-14-23)18(17)13-22/h4-8,11,14,24H,9-10,12-13H2,1-3H3
InChIKeyHJLKMHWQLVEUDF-UHFFFAOYSA-N
XLogP3.96
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-[4-(4-hydroxy-3-methylphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl] formate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[4-[4-hydroxy-3-(trifluoromethoxy)phenyl]-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl] formate
CID 139208783
2-chloro-4-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]phenol
CID 118282814
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-[(2-methylpropan-2-yl)oxy]phenyl]-2-methylbutan-2-yl]-N,N-dimethyl-1,3-dihydroisoindole-4-carboxamide
CID 118282980
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-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]-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
phenyl 4-[2-[4-(3-methoxy-4-methylphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindole-4-carbonyl]piperazine-1-carboxylate
CID 171588776
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
2-[4-[3-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-methoxyphenoxy]ethanol;2-[4-[3,4-di(propan-2-yloxy)phenyl]-2-methylbutan-2-yl]-5-fluoro-1,3-dihydroisoindole;2-[4-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-methoxyphenoxy]ethanol;2-[4-[3-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-methoxyphenoxy]ethanol;4-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-methylphenol;5-fluoro-2-[4-(4-fluorophenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindole;6-[4-(4-fluorophenyl)-2-methylbutan-2-yl]-5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole;2-[4-(4-fluorophenyl)-2-methylbutan-2-yl]-5,6-dimethoxy-1,3-dihydroisoindole
CID 161312102

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-hydroxy-3-methylphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl] formate?
The IUPAC name of [2-[4-(4-hydroxy-3-methylphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl] formate (CID 129155623) is [2-[4-(4-hydroxy-3-methylphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl] formate.
What is the SMILES notation for [2-[4-(4-hydroxy-3-methylphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl] formate?
The canonical SMILES for [2-[4-(4-hydroxy-3-methylphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl] formate is Cc1cc(CCC(C)(C)N2Cc3cccc(OC=O)c3C2)ccc1O.
What is the InChIKey of [2-[4-(4-hydroxy-3-methylphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl] formate?
The InChIKey is HJLKMHWQLVEUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-15-11-16(7-8-19(15)24)9-10-21(2,3)22-12-17-5-4-6-20(25-14-23)18(17)13-22/h4-8,11,14,24H,9-10,12-13H2,1-3H3.
What are the key properties of [2-[4-(4-hydroxy-3-methylphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl] formate?
[2-[4-(4-hydroxy-3-methylphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl] formate has a molecular weight of 339.44 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-hydroxy-3-methylphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl] formate is sourced from PubChem (CID 129155623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).