2-methoxy-4-[3-methyl-3-(5-methylsulfonylisoindol-2-yl)butyl]phenol;hydrochloride

C21H26ClNO4S — CID 118278060

IUPAC2-methoxy-4-[3-methyl-3-(5-methylsulfonylisoindol-2-yl)butyl]phenol;hydrochloride
SMILESCOc1cc(CCC(C)(C)n2cc3ccc(S(C)(=O)=O)cc3c2)ccc1O.Cl
InChIInChI=1S/C21H25NO4S.ClH/c1-21(2,10-9-15-5-8-19(23)20(11-15)26-3)22-13-16-6-7-18(27(4,24)25)12-17(16)14-22;/h5-8,11-14,23H,9-10H2,1-4H3;1H
InChIKeyNVRJYEICFGNBBL-UHFFFAOYSA-N
MW423.96 g/mol
LogP4.55
Rot. Bonds6

About 2-methoxy-4-[3-methyl-3-(5-methylsulfonylisoindol-2-yl)butyl]phenol;hydrochloride

2-methoxy-4-[3-methyl-3-(5-methylsulfonylisoindol-2-yl)butyl]phenol;hydrochloride (PubChem CID 118278060) has the molecular formula C21H26ClNO4S and a molecular weight of 423.96 g/mol. Its IUPAC name is 2-methoxy-4-[3-methyl-3-(5-methylsulfonylisoindol-2-yl)butyl]phenol;hydrochloride.

Molecular Properties

Compound Name2-methoxy-4-[3-methyl-3-(5-methylsulfonylisoindol-2-yl)butyl]phenol;hydrochloride
PubChem CID118278060
Molecular FormulaC21H26ClNO4S
Molecular Weight423.96 g/mol
Exact Mass423.13
IUPAC Name2-methoxy-4-[3-methyl-3-(5-methylsulfonylisoindol-2-yl)butyl]phenol;hydrochloride
SMILESCOc1cc(CCC(C)(C)n2cc3ccc(S(C)(=O)=O)cc3c2)ccc1O.Cl
InChIInChI=1S/C21H25NO4S.ClH/c1-21(2,10-9-15-5-8-19(23)20(11-15)26-3)22-13-16-6-7-18(27(4,24)25)12-17(16)14-22;/h5-8,11-14,23H,9-10H2,1-4H3;1H
InChIKeyNVRJYEICFGNBBL-UHFFFAOYSA-N
XLogP4.55
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.96
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
magnesium bis(3-(4-hydroxy-3-methoxyphenyl)propanoate)
CID 154644614
2-methoxy-4-(4-methylsulfonylphenyl)phenol
CID 53221054
bis[2-(4-hydroxy-3-methoxyphenyl)ethyl] hydrogen phosphate
CID 164613132
1-(4-hydroxy-3-methoxyphenyl)-4,4-dimethylpentan-3-one
CID 71334151
tris(2-methoxy-4-propylphenol);phosphoric acid
CID 71328492
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-(4-hydroxy-3-methoxyphenyl)ethylazanium
CID 6927014
ethane;2-methoxy-4-propylphenol
CID 144852330
1,7-bis(4-hydroxy-3-methoxyphenyl)-4,4-dimethylheptane-3,5-diol
CID 163420206
4-[(4-fluorophenyl)sulfonylmethyl]-2-methoxyphenol
CID 127244158

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[3-methyl-3-(5-methylsulfonylisoindol-2-yl)butyl]phenol;hydrochloride?
The IUPAC name of 2-methoxy-4-[3-methyl-3-(5-methylsulfonylisoindol-2-yl)butyl]phenol;hydrochloride (CID 118278060) is 2-methoxy-4-[3-methyl-3-(5-methylsulfonylisoindol-2-yl)butyl]phenol;hydrochloride.
What is the SMILES notation for 2-methoxy-4-[3-methyl-3-(5-methylsulfonylisoindol-2-yl)butyl]phenol;hydrochloride?
The canonical SMILES for 2-methoxy-4-[3-methyl-3-(5-methylsulfonylisoindol-2-yl)butyl]phenol;hydrochloride is COc1cc(CCC(C)(C)n2cc3ccc(S(C)(=O)=O)cc3c2)ccc1O.Cl.
What is the InChIKey of 2-methoxy-4-[3-methyl-3-(5-methylsulfonylisoindol-2-yl)butyl]phenol;hydrochloride?
The InChIKey is NVRJYEICFGNBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4S.ClH/c1-21(2,10-9-15-5-8-19(23)20(11-15)26-3)22-13-16-6-7-18(27(4,24)25)12-17(16)14-22;/h5-8,11-14,23H,9-10H2,1-4H3;1H.
What are the key properties of 2-methoxy-4-[3-methyl-3-(5-methylsulfonylisoindol-2-yl)butyl]phenol;hydrochloride?
2-methoxy-4-[3-methyl-3-(5-methylsulfonylisoindol-2-yl)butyl]phenol;hydrochloride has a molecular weight of 423.96 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[3-methyl-3-(5-methylsulfonylisoindol-2-yl)butyl]phenol;hydrochloride is sourced from PubChem (CID 118278060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).