[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl] hydrogen sulfite

C29H28ClNO4S — CID 91803683

About [1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl] hydrogen sulfite

[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl] hydrogen sulfite (PubChem CID 91803683) has the molecular formula C29H28ClNO4S and a molecular weight of 522.07 g/mol. Its IUPAC name is [1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl] hydrogen sulfite.

Molecular Properties

• Compound Name: [1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl] hydrogen sulfite
• PubChem CID: 91803683
• Molecular Formula: C29H28ClNO4S
• Molecular Weight: 522.07 g/mol
• Exact Mass: 521.14
• IUPAC Name: [1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl] hydrogen sulfite
• SMILES: CC(C)(O)c1ccccc1CCC(OS(=O)O)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1
• InChI: InChI=1S/C29H28ClNO4S/c1-29(2,32)26-9-4-3-7-21(26)13-17-28(35-36(33)34)23-8-5-6-20(18-23)10-15-25-16-12-22-11-14-24(30)19-27(22)31-25/h3-12,14-16,18-19,28,32H,13,17H2,1-2H3,(H,33,34)
• InChIKey: XTKPNPBYTMCMCW-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 79.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.07
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl] hydrogen sulfite?

The IUPAC name of [1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl] hydrogen sulfite (CID 91803683) is [1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl] hydrogen sulfite.

What is the SMILES notation for [1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl] hydrogen sulfite?

The canonical SMILES for [1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl] hydrogen sulfite is CC(C)(O)c1ccccc1CCC(OS(=O)O)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1.

What is the InChIKey of [1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl] hydrogen sulfite?

The InChIKey is XTKPNPBYTMCMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClNO4S/c1-29(2,32)26-9-4-3-7-21(26)13-17-28(35-36(33)34)23-8-5-6-20(18-23)10-15-25-16-12-22-11-14-24(30)19-27(22)31-25/h3-12,14-16,18-19,28,32H,13,17H2,1-2H3,(H,33,34).

What are the key properties of [1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl] hydrogen sulfite?

[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl] hydrogen sulfite has a molecular weight of 522.07 g/mol, XLogP of 7.11, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl] hydrogen sulfite is sourced from PubChem (CID 91803683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).