sodium;cyclopropane;2-[3-[[3-(2,2-dimethylpropyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]phenyl]ethyl-methylphosphinite

C30H38FNNaO3P — CID 156844283

About sodium;cyclopropane;2-[3-[[3-(2,2-dimethylpropyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]phenyl]ethyl-methylphosphinite

sodium;cyclopropane;2-[3-[[3-(2,2-dimethylpropyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]phenyl]ethyl-methylphosphinite (PubChem CID 156844283) has the molecular formula C30H38FNNaO3P and a molecular weight of 533.60 g/mol. Its IUPAC name is sodium;cyclopropane;2-[3-[[3-(2,2-dimethylpropyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]phenyl]ethyl-methylphosphinite.

Molecular Properties

• Compound Name: sodium;cyclopropane;2-[3-[[3-(2,2-dimethylpropyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]phenyl]ethyl-methylphosphinite
• PubChem CID: 156844283
• Molecular Formula: C30H38FNNaO3P
• Molecular Weight: 533.60 g/mol
• Exact Mass: 533.25
• IUPAC Name: sodium;cyclopropane;2-[3-[[3-(2,2-dimethylpropyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]phenyl]ethyl-methylphosphinite
• SMILES: C1CC1.COc1cc(-c2ccc(COc3cccc(CCP(C)[O-])c3)cc2CC(C)(C)C)c(F)cn1.[Na+]
• InChI: InChI=1S/C27H32FNO3P.C3H6.Na/c1-27(2,3)16-21-13-20(9-10-23(21)24-15-26(31-4)29-17-25(24)28)18-32-22-8-6-7-19(14-22)11-12-33(5)30;1-2-3-1;/h6-10,13-15,17H,11-12,16,18H2,1-5H3;1-3H2;/q-1;;+1
• InChIKey: DAKDZVLYBIQREI-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 54.41 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.60
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;cyclopropane;2-[3-[[3-(2,2-dimethylpropyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]phenyl]ethyl-methylphosphinite?

The IUPAC name of sodium;cyclopropane;2-[3-[[3-(2,2-dimethylpropyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]phenyl]ethyl-methylphosphinite (CID 156844283) is sodium;cyclopropane;2-[3-[[3-(2,2-dimethylpropyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]phenyl]ethyl-methylphosphinite.

What is the SMILES notation for sodium;cyclopropane;2-[3-[[3-(2,2-dimethylpropyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]phenyl]ethyl-methylphosphinite?

The canonical SMILES for sodium;cyclopropane;2-[3-[[3-(2,2-dimethylpropyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]phenyl]ethyl-methylphosphinite is C1CC1.COc1cc(-c2ccc(COc3cccc(CCP(C)[O-])c3)cc2CC(C)(C)C)c(F)cn1.[Na+].

What is the InChIKey of sodium;cyclopropane;2-[3-[[3-(2,2-dimethylpropyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]phenyl]ethyl-methylphosphinite?

The InChIKey is DAKDZVLYBIQREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FNO3P.C3H6.Na/c1-27(2,3)16-21-13-20(9-10-23(21)24-15-26(31-4)29-17-25(24)28)18-32-22-8-6-7-19(14-22)11-12-33(5)30;1-2-3-1;/h6-10,13-15,17H,11-12,16,18H2,1-5H3;1-3H2;/q-1;;+1.

What are the key properties of sodium;cyclopropane;2-[3-[[3-(2,2-dimethylpropyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]phenyl]ethyl-methylphosphinite?

sodium;cyclopropane;2-[3-[[3-(2,2-dimethylpropyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]phenyl]ethyl-methylphosphinite has a molecular weight of 533.60 g/mol, XLogP of 4.17, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;cyclopropane;2-[3-[[3-(2,2-dimethylpropyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]phenyl]ethyl-methylphosphinite is sourced from PubChem (CID 156844283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).