2-[3-[[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]phenyl]propyl-methylphosphinic acid

C₃₀H₄₀FN₂O₄P — CID 156844316

About 2-[3-[[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]phenyl]propyl-methylphosphinic acid

2-[3-[[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]phenyl]propyl-methylphosphinic acid (PubChem CID 156844316) has the molecular formula C₃₀H₄₀FN₂O₄P and a molecular weight of 542.63 g/mol. Its IUPAC name is 2-[3-[[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]phenyl]propyl-methylphosphinic acid.

Molecular Properties

• Compound Name: 2-[3-[[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]phenyl]propyl-methylphosphinic acid
• PubChem CID: 156844316
• Molecular Formula: C₃₀H₄₀FN₂O₄P
• Molecular Weight: 542.63 g/mol
• Exact Mass: 542.27
• IUPAC Name: 2-[3-[[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]phenyl]propyl-methylphosphinic acid
• SMILES: COc1cc(-c2ccc(COc3cccc(C(C)CP(C)(=O)O)c3)cc2CN(C(C)C)C(C)C)c(F)cn1
• InChI: InChI=1S/C30H40FN2O4P/c1-20(2)33(21(3)4)17-25-13-23(11-12-27(25)28-15-30(36-6)32-16-29(28)31)18-37-26-10-8-9-24(14-26)22(5)19-38(7,34)35/h8-16,20-22H,17-19H2,1-7H3,(H,34,35)
• InChIKey: QKIJSJGRCONVRY-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.63
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]phenyl]propyl-methylphosphinic acid?

The IUPAC name of 2-[3-[[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]phenyl]propyl-methylphosphinic acid (CID 156844316) is 2-[3-[[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]phenyl]propyl-methylphosphinic acid.

What is the SMILES notation for 2-[3-[[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]phenyl]propyl-methylphosphinic acid?

The canonical SMILES for 2-[3-[[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]phenyl]propyl-methylphosphinic acid is COc1cc(-c2ccc(COc3cccc(C(C)CP(C)(=O)O)c3)cc2CN(C(C)C)C(C)C)c(F)cn1.

What is the InChIKey of 2-[3-[[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]phenyl]propyl-methylphosphinic acid?

The InChIKey is QKIJSJGRCONVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40FN2O4P/c1-20(2)33(21(3)4)17-25-13-23(11-12-27(25)28-15-30(36-6)32-16-29(28)31)18-37-26-10-8-9-24(14-26)22(5)19-38(7,34)35/h8-16,20-22H,17-19H2,1-7H3,(H,34,35).

What are the key properties of 2-[3-[[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]phenyl]propyl-methylphosphinic acid?

2-[3-[[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]phenyl]propyl-methylphosphinic acid has a molecular weight of 542.63 g/mol, XLogP of 7.10, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]phenyl]propyl-methylphosphinic acid is sourced from PubChem (CID 156844316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156844316 — identifiers, structure, computed properties (public domain)

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