4-[3-methyl-3-(4-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-propan-2-yloxyphenol

C23H31NO4S — CID 129155639

IUPAC4-[3-methyl-3-(4-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-propan-2-yloxyphenol
SMILESCC(C)Oc1cc(CCC(C)(C)N2Cc3cccc(S(C)(=O)=O)c3C2)ccc1O
InChIInChI=1S/C23H31NO4S/c1-16(2)28-21-13-17(9-10-20(21)25)11-12-23(3,4)24-14-18-7-6-8-22(19(18)15-24)29(5,26)27/h6-10,13,16,25H,11-12,14-15H2,1-5H3
InChIKeyKIVCNRIUDQMAOK-UHFFFAOYSA-N
MW417.57 g/mol
LogP4.31
Rot. Bonds7

About 4-[3-methyl-3-(4-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-propan-2-yloxyphenol

4-[3-methyl-3-(4-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-propan-2-yloxyphenol (PubChem CID 129155639) has the molecular formula C23H31NO4S and a molecular weight of 417.57 g/mol. Its IUPAC name is 4-[3-methyl-3-(4-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-propan-2-yloxyphenol.

Molecular Properties

Compound Name4-[3-methyl-3-(4-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-propan-2-yloxyphenol
PubChem CID129155639
Molecular FormulaC23H31NO4S
Molecular Weight417.57 g/mol
Exact Mass417.20
IUPAC Name4-[3-methyl-3-(4-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-propan-2-yloxyphenol
SMILESCC(C)Oc1cc(CCC(C)(C)N2Cc3cccc(S(C)(=O)=O)c3C2)ccc1O
InChIInChI=1S/C23H31NO4S/c1-16(2)28-21-13-17(9-10-20(21)25)11-12-23(3,4)24-14-18-7-6-8-22(19(18)15-24)29(5,26)27/h6-10,13,16,25H,11-12,14-15H2,1-5H3
InChIKeyKIVCNRIUDQMAOK-UHFFFAOYSA-N
XLogP4.31
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.57
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-3-(4-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-propan-2-yloxyphenol?
The IUPAC name of 4-[3-methyl-3-(4-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-propan-2-yloxyphenol (CID 129155639) is 4-[3-methyl-3-(4-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-propan-2-yloxyphenol.
What is the SMILES notation for 4-[3-methyl-3-(4-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-propan-2-yloxyphenol?
The canonical SMILES for 4-[3-methyl-3-(4-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-propan-2-yloxyphenol is CC(C)Oc1cc(CCC(C)(C)N2Cc3cccc(S(C)(=O)=O)c3C2)ccc1O.
What is the InChIKey of 4-[3-methyl-3-(4-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-propan-2-yloxyphenol?
The InChIKey is KIVCNRIUDQMAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO4S/c1-16(2)28-21-13-17(9-10-20(21)25)11-12-23(3,4)24-14-18-7-6-8-22(19(18)15-24)29(5,26)27/h6-10,13,16,25H,11-12,14-15H2,1-5H3.
What are the key properties of 4-[3-methyl-3-(4-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-propan-2-yloxyphenol?
4-[3-methyl-3-(4-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-propan-2-yloxyphenol has a molecular weight of 417.57 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-3-(4-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-propan-2-yloxyphenol is sourced from PubChem (CID 129155639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).