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

C30H40FN2O4P — CID 156844157

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

2-[3-[[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]phenyl]ethyl-ethylphosphinic acid (PubChem CID 156844157) 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]ethyl-ethylphosphinic acid.

Molecular Properties

• Compound Name: 2-[3-[[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]phenyl]ethyl-ethylphosphinic acid
• PubChem CID: 156844157
• 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]ethyl-ethylphosphinic acid
• SMILES: CCP(=O)(O)CCc1cccc(OCc2ccc(-c3cc(OC)ncc3F)c(CN(C(C)C)C(C)C)c2)c1
• InChI: InChI=1S/C30H40FN2O4P/c1-7-38(34,35)14-13-23-9-8-10-26(16-23)37-20-24-11-12-27(28-17-30(36-6)32-18-29(28)31)25(15-24)19-33(21(2)3)22(4)5/h8-12,15-18,21-22H,7,13-14,19-20H2,1-6H3,(H,34,35)
• InChIKey: KACGFSVGVRSPOI-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.63
LogP ≤ 5	6.93
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]ethyl-ethylphosphinic acid?

The IUPAC name of 2-[3-[[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]phenyl]ethyl-ethylphosphinic acid (CID 156844157) is 2-[3-[[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]phenyl]ethyl-ethylphosphinic 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]ethyl-ethylphosphinic acid?

The canonical SMILES for 2-[3-[[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]phenyl]ethyl-ethylphosphinic acid is CCP(=O)(O)CCc1cccc(OCc2ccc(-c3cc(OC)ncc3F)c(CN(C(C)C)C(C)C)c2)c1.

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

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

2-[3-[[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]phenyl]ethyl-ethylphosphinic acid has a molecular weight of 542.63 g/mol, XLogP of 6.93, 13 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]ethyl-ethylphosphinic acid is sourced from PubChem (CID 156844157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).