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

C45H55F3N2O8S2 — CID 139304944

IUPAC2-[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
SMILESCC(C)(COc1ccc(CCC(C)(C)N2Cc3cccc(S(C)(=O)=O)c3C2)cc1OC(F)(F)F)Oc1cc(CCC(C)(C)N2Cc3ccc(S(C)(=O)=O)cc3C2)ccc1O
InChIInChI=1S/C45H55F3N2O8S2/c1-42(2,49-25-32-14-15-35(59(7,52)53)24-34(32)27-49)20-18-30-12-16-37(51)39(22-30)57-44(5,6)29-56-38-17-13-31(23-40(38)58-45(46,47)48)19-21-43(3,4)50-26-33-10-9-11-41(36(33)28-50)60(8,54)55/h9-17,22-24,51H,18-21,25-29H2,1-8H3
InChIKeyQLHDCIWVQQYMJN-UHFFFAOYSA-N
MW873.07 g/mol
LogP8.79
Rot. Bonds16

About 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

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 (PubChem CID 139304944) has the molecular formula C45H55F3N2O8S2 and a molecular weight of 873.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID139304944
Molecular FormulaC45H55F3N2O8S2
Molecular Weight873.07 g/mol
Exact Mass872.34
IUPAC Name2-[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
SMILESCC(C)(COc1ccc(CCC(C)(C)N2Cc3cccc(S(C)(=O)=O)c3C2)cc1OC(F)(F)F)Oc1cc(CCC(C)(C)N2Cc3ccc(S(C)(=O)=O)cc3C2)ccc1O
InChIInChI=1S/C45H55F3N2O8S2/c1-42(2,49-25-32-14-15-35(59(7,52)53)24-34(32)27-49)20-18-30-12-16-37(51)39(22-30)57-44(5,6)29-56-38-17-13-31(23-40(38)58-45(46,47)48)19-21-43(3,4)50-26-33-10-9-11-41(36(33)28-50)60(8,54)55/h9-17,22-24,51H,18-21,25-29H2,1-8H3
InChIKeyQLHDCIWVQQYMJN-UHFFFAOYSA-N
XLogP8.79
TPSA122.68 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.07
LogP ≤ 58.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(COc1ccc(CCC(C)(C)N2Cc3cccc(S(C)(=O)=O)c3C2)cc1OC(F)(F)F)Oc1cc(CCC(C)(C)N2Cc3ccc(S(C)(=O)=O)cc3C2)ccc1O.
What is the InChIKey of 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?
The InChIKey is QLHDCIWVQQYMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H55F3N2O8S2/c1-42(2,49-25-32-14-15-35(59(7,52)53)24-34(32)27-49)20-18-30-12-16-37(51)39(22-30)57-44(5,6)29-56-38-17-13-31(23-40(38)58-45(46,47)48)19-21-43(3,4)50-26-33-10-9-11-41(36(33)28-50)60(8,54)55/h9-17,22-24,51H,18-21,25-29H2,1-8H3.
What are the key properties of 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?
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 has a molecular weight of 873.07 g/mol, XLogP of 8.79, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139304944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).