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

C30H27N3O3S — CID 10185841

IUPAC3-methyl-5-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]-1,2,4-oxadiazole
SMILESCc1noc(/C(=C/c2cccc(-c3cc(C(C)C)cc4cccnc34)c2)c2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C30H27N3O3S/c1-19(2)25-17-24-9-6-14-31-29(24)27(18-25)23-8-5-7-21(15-23)16-28(30-32-20(3)33-36-30)22-10-12-26(13-11-22)37(4,34)35/h5-19H,1-4H3/b28-16+
InChIKeyBQEBFXOTHOXEOX-LQKURTRISA-N
MW509.63 g/mol
LogP6.71
Rot. Bonds6

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

3-methyl-5-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]-1,2,4-oxadiazole (PubChem CID 10185841) has the molecular formula C30H27N3O3S and a molecular weight of 509.63 g/mol. Its IUPAC name is 3-methyl-5-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-methyl-5-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]-1,2,4-oxadiazole
PubChem CID10185841
Molecular FormulaC30H27N3O3S
Molecular Weight509.63 g/mol
Exact Mass509.18
IUPAC Name3-methyl-5-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]-1,2,4-oxadiazole
SMILESCc1noc(/C(=C/c2cccc(-c3cc(C(C)C)cc4cccnc34)c2)c2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C30H27N3O3S/c1-19(2)25-17-24-9-6-14-31-29(24)27(18-25)23-8-5-7-21(15-23)16-28(30-32-20(3)33-36-30)22-10-12-26(13-11-22)37(4,34)35/h5-19H,1-4H3/b28-16+
InChIKeyBQEBFXOTHOXEOX-LQKURTRISA-N
XLogP6.71
TPSA85.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.63
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-propan-2-ylquinolin-8-yl)phenyl]ethenyl]-1,2,4-oxadiazole?
The IUPAC name of 3-methyl-5-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]-1,2,4-oxadiazole (CID 10185841) is 3-methyl-5-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-methyl-5-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-methyl-5-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]-1,2,4-oxadiazole is Cc1noc(/C(=C/c2cccc(-c3cc(C(C)C)cc4cccnc34)c2)c2ccc(S(C)(=O)=O)cc2)n1.
What is the InChIKey of 3-methyl-5-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]-1,2,4-oxadiazole?
The InChIKey is BQEBFXOTHOXEOX-LQKURTRISA-N. The full InChI is InChI=1S/C30H27N3O3S/c1-19(2)25-17-24-9-6-14-31-29(24)27(18-25)23-8-5-7-21(15-23)16-28(30-32-20(3)33-36-30)22-10-12-26(13-11-22)37(4,34)35/h5-19H,1-4H3/b28-16+.
What are the key properties of 3-methyl-5-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]-1,2,4-oxadiazole?
3-methyl-5-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]-1,2,4-oxadiazole has a molecular weight of 509.63 g/mol, XLogP of 6.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 10185841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).