3-methyl-5-[(E)-1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethenyl]-2,3-dihydro-1,2,4-oxadiazole

C31H31N3O5S2 — CID 142166928

IUPAC3-methyl-5-[(E)-1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethenyl]-2,3-dihydro-1,2,4-oxadiazole
SMILESCC1N=C(/C(=C/c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)c2ccc(S(C)(=O)=O)cc2)ON1
InChIInChI=1S/C31H31N3O5S2/c1-20-33-30(39-34-20)28(22-11-13-26(14-12-22)40(4,35)36)17-21-8-6-9-23(16-21)27-19-25(31(2,3)41(5,37)38)18-24-10-7-15-32-29(24)27/h6-20,34H,1-5H3/b28-17+
InChIKeyVFFUMYKSYKOISK-OGLMXYFKSA-N
MW589.74 g/mol
LogP5.40
Rot. Bonds7

About 3-methyl-5-[(E)-1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethenyl]-2,3-dihydro-1,2,4-oxadiazole

3-methyl-5-[(E)-1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethenyl]-2,3-dihydro-1,2,4-oxadiazole (PubChem CID 142166928) has the molecular formula C31H31N3O5S2 and a molecular weight of 589.74 g/mol. Its IUPAC name is 3-methyl-5-[(E)-1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethenyl]-2,3-dihydro-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-methyl-5-[(E)-1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethenyl]-2,3-dihydro-1,2,4-oxadiazole
PubChem CID142166928
Molecular FormulaC31H31N3O5S2
Molecular Weight589.74 g/mol
Exact Mass589.17
IUPAC Name3-methyl-5-[(E)-1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethenyl]-2,3-dihydro-1,2,4-oxadiazole
SMILESCC1N=C(/C(=C/c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)c2ccc(S(C)(=O)=O)cc2)ON1
InChIInChI=1S/C31H31N3O5S2/c1-20-33-30(39-34-20)28(22-11-13-26(14-12-22)40(4,35)36)17-21-8-6-9-23(16-21)27-19-25(31(2,3)41(5,37)38)18-24-10-7-15-32-29(24)27/h6-20,34H,1-5H3/b28-17+
InChIKeyVFFUMYKSYKOISK-OGLMXYFKSA-N
XLogP5.40
TPSA114.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.74
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(E)-1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethenyl]-2,3-dihydro-1,2,4-oxadiazole?
The IUPAC name of 3-methyl-5-[(E)-1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethenyl]-2,3-dihydro-1,2,4-oxadiazole (CID 142166928) is 3-methyl-5-[(E)-1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethenyl]-2,3-dihydro-1,2,4-oxadiazole.
What is the SMILES notation for 3-methyl-5-[(E)-1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethenyl]-2,3-dihydro-1,2,4-oxadiazole?
The canonical SMILES for 3-methyl-5-[(E)-1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethenyl]-2,3-dihydro-1,2,4-oxadiazole is CC1N=C(/C(=C/c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)c2ccc(S(C)(=O)=O)cc2)ON1.
What is the InChIKey of 3-methyl-5-[(E)-1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethenyl]-2,3-dihydro-1,2,4-oxadiazole?
The InChIKey is VFFUMYKSYKOISK-OGLMXYFKSA-N. The full InChI is InChI=1S/C31H31N3O5S2/c1-20-33-30(39-34-20)28(22-11-13-26(14-12-22)40(4,35)36)17-21-8-6-9-23(16-21)27-19-25(31(2,3)41(5,37)38)18-24-10-7-15-32-29(24)27/h6-20,34H,1-5H3/b28-17+.
What are the key properties of 3-methyl-5-[(E)-1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethenyl]-2,3-dihydro-1,2,4-oxadiazole?
3-methyl-5-[(E)-1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethenyl]-2,3-dihydro-1,2,4-oxadiazole has a molecular weight of 589.74 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(E)-1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethenyl]-2,3-dihydro-1,2,4-oxadiazole is sourced from PubChem (CID 142166928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).