[1-[3-[(E)-2-(7-ethylquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl] methanesulfonate

C32H35NO4S — CID 143243302

About [1-[3-[(E)-2-(7-ethylquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl] methanesulfonate

[1-[3-[(E)-2-(7-ethylquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl] methanesulfonate (PubChem CID 143243302) has the molecular formula C32H35NO4S and a molecular weight of 529.70 g/mol. Its IUPAC name is [1-[3-[(E)-2-(7-ethylquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl] methanesulfonate.

Molecular Properties

• Compound Name: [1-[3-[(E)-2-(7-ethylquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl] methanesulfonate
• PubChem CID: 143243302
• Molecular Formula: C32H35NO4S
• Molecular Weight: 529.70 g/mol
• Exact Mass: 529.23
• IUPAC Name: [1-[3-[(E)-2-(7-ethylquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl] methanesulfonate
• SMILES: CCc1ccc2ccc(/C=C/c3cccc(C(CCc4ccccc4C(C)(C)O)OS(C)(=O)=O)c3)nc2c1
• InChI: InChI=1S/C32H35NO4S/c1-5-23-13-15-26-16-19-28(33-30(26)22-23)18-14-24-9-8-11-27(21-24)31(37-38(4,35)36)20-17-25-10-6-7-12-29(25)32(2,3)34/h6-16,18-19,21-22,31,34H,5,17,20H2,1-4H3/b18-14+
• InChIKey: MHMCKFRZEQSITG-NBVRZTHBSA-N
• XLogP: 6.85
• TPSA: 76.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.70
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[3-[(E)-2-(7-ethylquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl] methanesulfonate?

The IUPAC name of [1-[3-[(E)-2-(7-ethylquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl] methanesulfonate (CID 143243302) is [1-[3-[(E)-2-(7-ethylquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl] methanesulfonate.

What is the SMILES notation for [1-[3-[(E)-2-(7-ethylquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl] methanesulfonate?

The canonical SMILES for [1-[3-[(E)-2-(7-ethylquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl] methanesulfonate is CCc1ccc2ccc(/C=C/c3cccc(C(CCc4ccccc4C(C)(C)O)OS(C)(=O)=O)c3)nc2c1.

What is the InChIKey of [1-[3-[(E)-2-(7-ethylquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl] methanesulfonate?

The InChIKey is MHMCKFRZEQSITG-NBVRZTHBSA-N. The full InChI is InChI=1S/C32H35NO4S/c1-5-23-13-15-26-16-19-28(33-30(26)22-23)18-14-24-9-8-11-27(21-24)31(37-38(4,35)36)20-17-25-10-6-7-12-29(25)32(2,3)34/h6-16,18-19,21-22,31,34H,5,17,20H2,1-4H3/b18-14+.

What are the key properties of [1-[3-[(E)-2-(7-ethylquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl] methanesulfonate?

[1-[3-[(E)-2-(7-ethylquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl] methanesulfonate has a molecular weight of 529.70 g/mol, XLogP of 6.85, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[(E)-2-(7-ethylquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl] methanesulfonate is sourced from PubChem (CID 143243302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).