[1-methoxy-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propan-2-yl]oxy-methylphosphinic acid

C30H27O5P — CID 102136776

About [1-methoxy-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propan-2-yl]oxy-methylphosphinic acid

[1-methoxy-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propan-2-yl]oxy-methylphosphinic acid (PubChem CID 102136776) has the molecular formula C30H27O5P and a molecular weight of 498.52 g/mol. Its IUPAC name is [1-methoxy-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propan-2-yl]oxy-methylphosphinic acid.

Molecular Properties

• Compound Name: [1-methoxy-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propan-2-yl]oxy-methylphosphinic acid
• PubChem CID: 102136776
• Molecular Formula: C30H27O5P
• Molecular Weight: 498.52 g/mol
• Exact Mass: 498.16
• IUPAC Name: [1-methoxy-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propan-2-yl]oxy-methylphosphinic acid
• SMILES: COCC(COCc1ccc(C#Cc2ccc3ccc4cccc5ccc2c3c45)cc1)OP(C)(=O)O
• InChI: InChI=1S/C30H27O5P/c1-33-19-27(35-36(2,31)32)20-34-18-22-8-6-21(7-9-22)10-11-23-12-13-26-15-14-24-4-3-5-25-16-17-28(23)30(26)29(24)25/h3-9,12-17,27H,18-20H2,1-2H3,(H,31,32)
• InChIKey: JBPXKDUAFJGLRQ-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.52
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-methoxy-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propan-2-yl]oxy-methylphosphinic acid?

The IUPAC name of [1-methoxy-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propan-2-yl]oxy-methylphosphinic acid (CID 102136776) is [1-methoxy-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propan-2-yl]oxy-methylphosphinic acid.

What is the SMILES notation for [1-methoxy-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propan-2-yl]oxy-methylphosphinic acid?

The canonical SMILES for [1-methoxy-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propan-2-yl]oxy-methylphosphinic acid is COCC(COCc1ccc(C#Cc2ccc3ccc4cccc5ccc2c3c45)cc1)OP(C)(=O)O.

What is the InChIKey of [1-methoxy-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propan-2-yl]oxy-methylphosphinic acid?

The InChIKey is JBPXKDUAFJGLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27O5P/c1-33-19-27(35-36(2,31)32)20-34-18-22-8-6-21(7-9-22)10-11-23-12-13-26-15-14-24-4-3-5-25-16-17-28(23)30(26)29(24)25/h3-9,12-17,27H,18-20H2,1-2H3,(H,31,32).

What are the key properties of [1-methoxy-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propan-2-yl]oxy-methylphosphinic acid?

[1-methoxy-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propan-2-yl]oxy-methylphosphinic acid has a molecular weight of 498.52 g/mol, XLogP of 6.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1-methoxy-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propan-2-yl]oxy-methylphosphinic acid is sourced from PubChem (CID 102136776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).