[diethoxyphosphoryloxy-[3-fluoro-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]phosphonic acid

C23H28FNO9P2 — CID 87962376

About [diethoxyphosphoryloxy-[3-fluoro-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]phosphonic acid

[diethoxyphosphoryloxy-[3-fluoro-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]phosphonic acid (PubChem CID 87962376) has the molecular formula C23H28FNO9P2 and a molecular weight of 543.42 g/mol. Its IUPAC name is [diethoxyphosphoryloxy-[3-fluoro-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]phosphonic acid.

Molecular Properties

• Compound Name: [diethoxyphosphoryloxy-[3-fluoro-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]phosphonic acid
• PubChem CID: 87962376
• Molecular Formula: C23H28FNO9P2
• Molecular Weight: 543.42 g/mol
• Exact Mass: 543.12
• IUPAC Name: [diethoxyphosphoryloxy-[3-fluoro-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]phosphonic acid
• SMILES: CCOP(=O)(OCC)OC(c1ccc(OCCc2nc(-c3ccccc3)oc2C)c(F)c1)P(=O)(O)O
• InChI: InChI=1S/C23H28FNO9P2/c1-4-31-36(29,32-5-2)34-23(35(26,27)28)18-11-12-21(19(24)15-18)30-14-13-20-16(3)33-22(25-20)17-9-7-6-8-10-17/h6-12,15,23H,4-5,13-14H2,1-3H3,(H2,26,27,28)
• InChIKey: ASIRPPRBJQCJGL-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 137.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.42
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [diethoxyphosphoryloxy-[3-fluoro-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]phosphonic acid?

The IUPAC name of [diethoxyphosphoryloxy-[3-fluoro-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]phosphonic acid (CID 87962376) is [diethoxyphosphoryloxy-[3-fluoro-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]phosphonic acid.

What is the SMILES notation for [diethoxyphosphoryloxy-[3-fluoro-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]phosphonic acid?

The canonical SMILES for [diethoxyphosphoryloxy-[3-fluoro-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]phosphonic acid is CCOP(=O)(OCC)OC(c1ccc(OCCc2nc(-c3ccccc3)oc2C)c(F)c1)P(=O)(O)O.

What is the InChIKey of [diethoxyphosphoryloxy-[3-fluoro-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]phosphonic acid?

The InChIKey is ASIRPPRBJQCJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO9P2/c1-4-31-36(29,32-5-2)34-23(35(26,27)28)18-11-12-21(19(24)15-18)30-14-13-20-16(3)33-22(25-20)17-9-7-6-8-10-17/h6-12,15,23H,4-5,13-14H2,1-3H3,(H2,26,27,28).

What are the key properties of [diethoxyphosphoryloxy-[3-fluoro-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]phosphonic acid?

[diethoxyphosphoryloxy-[3-fluoro-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]phosphonic acid has a molecular weight of 543.42 g/mol, XLogP of 5.78, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [diethoxyphosphoryloxy-[3-fluoro-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]phosphonic acid is sourced from PubChem (CID 87962376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).