(E)-2-(4-methylsulfonylphenyl)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]prop-2-enoic acid

C28H25NO4S — CID 10183769

About (E)-2-(4-methylsulfonylphenyl)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]prop-2-enoic acid

(E)-2-(4-methylsulfonylphenyl)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]prop-2-enoic acid (PubChem CID 10183769) has the molecular formula C28H25NO4S and a molecular weight of 471.58 g/mol. Its IUPAC name is (E)-2-(4-methylsulfonylphenyl)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-2-(4-methylsulfonylphenyl)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]prop-2-enoic acid
• PubChem CID: 10183769
• Molecular Formula: C28H25NO4S
• Molecular Weight: 471.58 g/mol
• Exact Mass: 471.15
• IUPAC Name: (E)-2-(4-methylsulfonylphenyl)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]prop-2-enoic acid
• SMILES: CC(C)c1cc(-c2cccc(/C=C(/C(=O)O)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1
• InChI: InChI=1S/C28H25NO4S/c1-18(2)23-16-22-8-5-13-29-27(22)25(17-23)21-7-4-6-19(14-21)15-26(28(30)31)20-9-11-24(12-10-20)34(3,32)33/h4-18H,1-3H3,(H,30,31)/b26-15+
• InChIKey: SRUGDVLQDNLYGA-CVKSISIWSA-N
• XLogP: 6.05
• TPSA: 84.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.58
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-methylsulfonylphenyl)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]prop-2-enoic acid?

The IUPAC name of (E)-2-(4-methylsulfonylphenyl)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]prop-2-enoic acid (CID 10183769) is (E)-2-(4-methylsulfonylphenyl)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-2-(4-methylsulfonylphenyl)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-2-(4-methylsulfonylphenyl)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]prop-2-enoic acid is CC(C)c1cc(-c2cccc(/C=C(/C(=O)O)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1.

What is the InChIKey of (E)-2-(4-methylsulfonylphenyl)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]prop-2-enoic acid?

The InChIKey is SRUGDVLQDNLYGA-CVKSISIWSA-N. The full InChI is InChI=1S/C28H25NO4S/c1-18(2)23-16-22-8-5-13-29-27(22)25(17-23)21-7-4-6-19(14-21)15-26(28(30)31)20-9-11-24(12-10-20)34(3,32)33/h4-18H,1-3H3,(H,30,31)/b26-15+.

What are the key properties of (E)-2-(4-methylsulfonylphenyl)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]prop-2-enoic acid?

(E)-2-(4-methylsulfonylphenyl)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]prop-2-enoic acid has a molecular weight of 471.58 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-(4-methylsulfonylphenyl)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 10183769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).