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

C35H31NO4S — CID 22083772

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

methyl 4-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]benzoate (PubChem CID 22083772) has the molecular formula C35H31NO4S and a molecular weight of 561.70 g/mol. Its IUPAC name is methyl 4-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]benzoate
• PubChem CID: 22083772
• Molecular Formula: C35H31NO4S
• Molecular Weight: 561.70 g/mol
• Exact Mass: 561.20
• IUPAC Name: methyl 4-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]benzoate
• SMILES: COC(=O)c1ccc(/C(=C\c2cccc(-c3cc(C(C)C)cc4cccnc34)c2)c2ccc(S(C)(=O)=O)cc2)cc1
• InChI: InChI=1S/C35H31NO4S/c1-23(2)30-21-29-9-6-18-36-34(29)33(22-30)28-8-5-7-24(19-28)20-32(25-10-12-27(13-11-25)35(37)40-3)26-14-16-31(17-15-26)41(4,38)39/h5-23H,1-4H3/b32-20+
• InChIKey: KJDXIUJIQTYSQZ-UZWMFBFFSA-N
• XLogP: 7.80
• TPSA: 73.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.70
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]benzoate?

The IUPAC name of methyl 4-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]benzoate (CID 22083772) is methyl 4-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]benzoate.

What is the SMILES notation for methyl 4-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]benzoate?

The canonical SMILES for methyl 4-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]benzoate is COC(=O)c1ccc(/C(=C\c2cccc(-c3cc(C(C)C)cc4cccnc34)c2)c2ccc(S(C)(=O)=O)cc2)cc1.

What is the InChIKey of methyl 4-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]benzoate?

The InChIKey is KJDXIUJIQTYSQZ-UZWMFBFFSA-N. The full InChI is InChI=1S/C35H31NO4S/c1-23(2)30-21-29-9-6-18-36-34(29)33(22-30)28-8-5-7-24(19-28)20-32(25-10-12-27(13-11-25)35(37)40-3)26-14-16-31(17-15-26)41(4,38)39/h5-23H,1-4H3/b32-20+.

What are the key properties of methyl 4-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]benzoate?

methyl 4-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]benzoate has a molecular weight of 561.70 g/mol, XLogP of 7.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]benzoate is sourced from PubChem (CID 22083772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).