1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-iodophosphanyloxypropan-2-yl)phenyl]propan-1-ol

C29H28ClINO2P — CID 143647590

About 1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-iodophosphanyloxypropan-2-yl)phenyl]propan-1-ol

1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-iodophosphanyloxypropan-2-yl)phenyl]propan-1-ol (PubChem CID 143647590) has the molecular formula C29H28ClINO2P and a molecular weight of 615.88 g/mol. Its IUPAC name is 1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-iodophosphanyloxypropan-2-yl)phenyl]propan-1-ol.

Molecular Properties

• Compound Name: 1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-iodophosphanyloxypropan-2-yl)phenyl]propan-1-ol
• PubChem CID: 143647590
• Molecular Formula: C29H28ClINO2P
• Molecular Weight: 615.88 g/mol
• Exact Mass: 615.06
• IUPAC Name: 1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-iodophosphanyloxypropan-2-yl)phenyl]propan-1-ol
• SMILES: CC(C)(OPI)c1ccccc1CCC(O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
• InChI: InChI=1S/C29H28ClINO2P/c1-29(2,34-35-31)26-9-4-3-7-21(26)13-17-28(33)23-8-5-6-20(18-23)10-15-25-16-12-22-11-14-24(30)19-27(22)32-25/h3-12,14-16,18-19,28,33,35H,13,17H2,1-2H3/b15-10+
• InChIKey: FRDQLIVPHCZCGP-XNTDXEJSSA-N
• XLogP: 8.92
• TPSA: 42.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.88
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-iodophosphanyloxypropan-2-yl)phenyl]propan-1-ol?

The IUPAC name of 1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-iodophosphanyloxypropan-2-yl)phenyl]propan-1-ol (CID 143647590) is 1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-iodophosphanyloxypropan-2-yl)phenyl]propan-1-ol.

What is the SMILES notation for 1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-iodophosphanyloxypropan-2-yl)phenyl]propan-1-ol?

The canonical SMILES for 1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-iodophosphanyloxypropan-2-yl)phenyl]propan-1-ol is CC(C)(OPI)c1ccccc1CCC(O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.

What is the InChIKey of 1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-iodophosphanyloxypropan-2-yl)phenyl]propan-1-ol?

The InChIKey is FRDQLIVPHCZCGP-XNTDXEJSSA-N. The full InChI is InChI=1S/C29H28ClINO2P/c1-29(2,34-35-31)26-9-4-3-7-21(26)13-17-28(33)23-8-5-6-20(18-23)10-15-25-16-12-22-11-14-24(30)19-27(22)32-25/h3-12,14-16,18-19,28,33,35H,13,17H2,1-2H3/b15-10+.

What are the key properties of 1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-iodophosphanyloxypropan-2-yl)phenyl]propan-1-ol?

1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-iodophosphanyloxypropan-2-yl)phenyl]propan-1-ol has a molecular weight of 615.88 g/mol, XLogP of 8.92, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-iodophosphanyloxypropan-2-yl)phenyl]propan-1-ol is sourced from PubChem (CID 143647590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).