2-butoxy-4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]phenol

C24H33NO4S — CID 129161144

IUPAC2-butoxy-4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]phenol
SMILESCCCCOc1cc(CCC(C)(C)N2Cc3ccc(S(C)(=O)=O)cc3C2)ccc1O
InChIInChI=1S/C24H33NO4S/c1-5-6-13-29-23-14-18(7-10-22(23)26)11-12-24(2,3)25-16-19-8-9-21(30(4,27)28)15-20(19)17-25/h7-10,14-15,26H,5-6,11-13,16-17H2,1-4H3
InChIKeyPFUVIUGMBUJKPA-UHFFFAOYSA-N
MW431.60 g/mol
LogP4.70
Rot. Bonds9

About 2-butoxy-4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]phenol

2-butoxy-4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]phenol (PubChem CID 129161144) has the molecular formula C24H33NO4S and a molecular weight of 431.60 g/mol. Its IUPAC name is 2-butoxy-4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]phenol.

Molecular Properties

Compound Name2-butoxy-4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]phenol
PubChem CID129161144
Molecular FormulaC24H33NO4S
Molecular Weight431.60 g/mol
Exact Mass431.21
IUPAC Name2-butoxy-4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]phenol
SMILESCCCCOc1cc(CCC(C)(C)N2Cc3ccc(S(C)(=O)=O)cc3C2)ccc1O
InChIInChI=1S/C24H33NO4S/c1-5-6-13-29-23-14-18(7-10-22(23)26)11-12-24(2,3)25-16-19-8-9-21(30(4,27)28)15-20(19)17-25/h7-10,14-15,26H,5-6,11-13,16-17H2,1-4H3
InChIKeyPFUVIUGMBUJKPA-UHFFFAOYSA-N
XLogP4.70
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.60
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-butoxy-4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]phenol 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

4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]phenol
CID 118278040
4-[3-[5-(benzenesulfonyl)-1,3-dihydroisoindol-2-yl]-3-methylbutyl]-2-methoxyphenol
CID 118282999
1,2-bis(bromomethyl)-4-methylsulfonylbenzene;2-[2-methyl-4-[4-methyl-3-[(2-methylpropan-2-yl)oxy]phenyl]butan-2-yl]-5-methylsulfonyl-1,3-dihydroisoindole;4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenol
CID 157215805
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-[3-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-methoxyphenoxy]ethanol;hydrochloride
CID 162310143
2-methoxy-4-[3-methyl-3-(5-methylsulfonylisoindol-2-yl)butyl]phenol;hydrochloride
CID 118278060
4-[3-methyl-3-[4-(methyl-methylidene-oxo-λ6-sulfanyl)-1,3-dihydroisoindol-2-yl]butyl]-2-(trifluoromethoxy)phenol
CID 163403242
4-[3-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]phenol
CID 170659388
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-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-N-(2-methoxyethyl)-1,3-dihydroisoindole-4-carboxamide
CID 118283024
[2-[4-[4-hydroxy-3-(trifluoromethoxy)phenyl]-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl] formate
CID 139208783
4-[3-(4-fluoro-1,3,4,5-tetrahydroisoindol-2-yl)-3-methylbutyl]-2-(2-methylpropoxy)phenol
CID 165134918

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]phenol?
The IUPAC name of 2-butoxy-4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]phenol (CID 129161144) is 2-butoxy-4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]phenol.
What is the SMILES notation for 2-butoxy-4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]phenol?
The canonical SMILES for 2-butoxy-4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]phenol is CCCCOc1cc(CCC(C)(C)N2Cc3ccc(S(C)(=O)=O)cc3C2)ccc1O.
What is the InChIKey of 2-butoxy-4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]phenol?
The InChIKey is PFUVIUGMBUJKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO4S/c1-5-6-13-29-23-14-18(7-10-22(23)26)11-12-24(2,3)25-16-19-8-9-21(30(4,27)28)15-20(19)17-25/h7-10,14-15,26H,5-6,11-13,16-17H2,1-4H3.
What are the key properties of 2-butoxy-4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]phenol?
2-butoxy-4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]phenol has a molecular weight of 431.60 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]phenol is sourced from PubChem (CID 129161144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).