3-methyl-2-[5-(3-methylsulfonylphenoxy)-2-phenylphenyl]-5-(trifluoromethyl)quinoxaline

C29H21F3N2O3S — CID 46202792

IUPAC3-methyl-2-[5-(3-methylsulfonylphenoxy)-2-phenylphenyl]-5-(trifluoromethyl)quinoxaline
SMILESCc1nc2c(C(F)(F)F)cccc2nc1-c1cc(Oc2cccc(S(C)(=O)=O)c2)ccc1-c1ccccc1
InChIInChI=1S/C29H21F3N2O3S/c1-18-27(34-26-13-7-12-25(28(26)33-18)29(30,31)32)24-17-21(14-15-23(24)19-8-4-3-5-9-19)37-20-10-6-11-22(16-20)38(2,35)36/h3-17H,1-2H3
InChIKeyCDROXXDWVZGTGZ-UHFFFAOYSA-N
MW534.56 g/mol
LogP7.49
Rot. Bonds5

About 3-methyl-2-[5-(3-methylsulfonylphenoxy)-2-phenylphenyl]-5-(trifluoromethyl)quinoxaline

3-methyl-2-[5-(3-methylsulfonylphenoxy)-2-phenylphenyl]-5-(trifluoromethyl)quinoxaline (PubChem CID 46202792) has the molecular formula C29H21F3N2O3S and a molecular weight of 534.56 g/mol. Its IUPAC name is 3-methyl-2-[5-(3-methylsulfonylphenoxy)-2-phenylphenyl]-5-(trifluoromethyl)quinoxaline.

Molecular Properties

Compound Name3-methyl-2-[5-(3-methylsulfonylphenoxy)-2-phenylphenyl]-5-(trifluoromethyl)quinoxaline
PubChem CID46202792
Molecular FormulaC29H21F3N2O3S
Molecular Weight534.56 g/mol
Exact Mass534.12
IUPAC Name3-methyl-2-[5-(3-methylsulfonylphenoxy)-2-phenylphenyl]-5-(trifluoromethyl)quinoxaline
SMILESCc1nc2c(C(F)(F)F)cccc2nc1-c1cc(Oc2cccc(S(C)(=O)=O)c2)ccc1-c1ccccc1
InChIInChI=1S/C29H21F3N2O3S/c1-18-27(34-26-13-7-12-25(28(26)33-18)29(30,31)32)24-17-21(14-15-23(24)19-8-4-3-5-9-19)37-20-10-6-11-22(16-20)38(2,35)36/h3-17H,1-2H3
InChIKeyCDROXXDWVZGTGZ-UHFFFAOYSA-N
XLogP7.49
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.56
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[5-(3-methylsulfonylphenoxy)-2-phenylphenyl]-5-(trifluoromethyl)quinoxaline?
The IUPAC name of 3-methyl-2-[5-(3-methylsulfonylphenoxy)-2-phenylphenyl]-5-(trifluoromethyl)quinoxaline (CID 46202792) is 3-methyl-2-[5-(3-methylsulfonylphenoxy)-2-phenylphenyl]-5-(trifluoromethyl)quinoxaline.
What is the SMILES notation for 3-methyl-2-[5-(3-methylsulfonylphenoxy)-2-phenylphenyl]-5-(trifluoromethyl)quinoxaline?
The canonical SMILES for 3-methyl-2-[5-(3-methylsulfonylphenoxy)-2-phenylphenyl]-5-(trifluoromethyl)quinoxaline is Cc1nc2c(C(F)(F)F)cccc2nc1-c1cc(Oc2cccc(S(C)(=O)=O)c2)ccc1-c1ccccc1.
What is the InChIKey of 3-methyl-2-[5-(3-methylsulfonylphenoxy)-2-phenylphenyl]-5-(trifluoromethyl)quinoxaline?
The InChIKey is CDROXXDWVZGTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F3N2O3S/c1-18-27(34-26-13-7-12-25(28(26)33-18)29(30,31)32)24-17-21(14-15-23(24)19-8-4-3-5-9-19)37-20-10-6-11-22(16-20)38(2,35)36/h3-17H,1-2H3.
What are the key properties of 3-methyl-2-[5-(3-methylsulfonylphenoxy)-2-phenylphenyl]-5-(trifluoromethyl)quinoxaline?
3-methyl-2-[5-(3-methylsulfonylphenoxy)-2-phenylphenyl]-5-(trifluoromethyl)quinoxaline has a molecular weight of 534.56 g/mol, XLogP of 7.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[5-(3-methylsulfonylphenoxy)-2-phenylphenyl]-5-(trifluoromethyl)quinoxaline is sourced from PubChem (CID 46202792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).