3-[2-(1-fluoro-1-phosphanylethyl)-4-[[4-[[4-(trifluoromethoxy)phenyl]methyl]-3,6-dihydro-2H-pyran-5-yl]methoxy]phenyl]propanoic acid

C25H27F4O5P — CID 139477290

About 3-[2-(1-fluoro-1-phosphanylethyl)-4-[[4-[[4-(trifluoromethoxy)phenyl]methyl]-3,6-dihydro-2H-pyran-5-yl]methoxy]phenyl]propanoic acid

3-[2-(1-fluoro-1-phosphanylethyl)-4-[[4-[[4-(trifluoromethoxy)phenyl]methyl]-3,6-dihydro-2H-pyran-5-yl]methoxy]phenyl]propanoic acid (PubChem CID 139477290) has the molecular formula C25H27F4O5P and a molecular weight of 514.45 g/mol. Its IUPAC name is 3-[2-(1-fluoro-1-phosphanylethyl)-4-[[4-[[4-(trifluoromethoxy)phenyl]methyl]-3,6-dihydro-2H-pyran-5-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-(1-fluoro-1-phosphanylethyl)-4-[[4-[[4-(trifluoromethoxy)phenyl]methyl]-3,6-dihydro-2H-pyran-5-yl]methoxy]phenyl]propanoic acid
• PubChem CID: 139477290
• Molecular Formula: C25H27F4O5P
• Molecular Weight: 514.45 g/mol
• Exact Mass: 514.15
• IUPAC Name: 3-[2-(1-fluoro-1-phosphanylethyl)-4-[[4-[[4-(trifluoromethoxy)phenyl]methyl]-3,6-dihydro-2H-pyran-5-yl]methoxy]phenyl]propanoic acid
• SMILES: CC(F)(P)c1cc(OCC2=C(Cc3ccc(OC(F)(F)F)cc3)CCOC2)ccc1CCC(=O)O
• InChI: InChI=1S/C25H27F4O5P/c1-24(26,35)22-13-21(8-4-17(22)5-9-23(30)31)33-15-19-14-32-11-10-18(19)12-16-2-6-20(7-3-16)34-25(27,28)29/h2-4,6-8,13H,5,9-12,14-15,35H2,1H3,(H,30,31)
• InChIKey: CUOOYUMZPGCTMB-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.45
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-fluoro-1-phosphanylethyl)-4-[[4-[[4-(trifluoromethoxy)phenyl]methyl]-3,6-dihydro-2H-pyran-5-yl]methoxy]phenyl]propanoic acid?

The IUPAC name of 3-[2-(1-fluoro-1-phosphanylethyl)-4-[[4-[[4-(trifluoromethoxy)phenyl]methyl]-3,6-dihydro-2H-pyran-5-yl]methoxy]phenyl]propanoic acid (CID 139477290) is 3-[2-(1-fluoro-1-phosphanylethyl)-4-[[4-[[4-(trifluoromethoxy)phenyl]methyl]-3,6-dihydro-2H-pyran-5-yl]methoxy]phenyl]propanoic acid.

What is the SMILES notation for 3-[2-(1-fluoro-1-phosphanylethyl)-4-[[4-[[4-(trifluoromethoxy)phenyl]methyl]-3,6-dihydro-2H-pyran-5-yl]methoxy]phenyl]propanoic acid?

The canonical SMILES for 3-[2-(1-fluoro-1-phosphanylethyl)-4-[[4-[[4-(trifluoromethoxy)phenyl]methyl]-3,6-dihydro-2H-pyran-5-yl]methoxy]phenyl]propanoic acid is CC(F)(P)c1cc(OCC2=C(Cc3ccc(OC(F)(F)F)cc3)CCOC2)ccc1CCC(=O)O.

What is the InChIKey of 3-[2-(1-fluoro-1-phosphanylethyl)-4-[[4-[[4-(trifluoromethoxy)phenyl]methyl]-3,6-dihydro-2H-pyran-5-yl]methoxy]phenyl]propanoic acid?

The InChIKey is CUOOYUMZPGCTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F4O5P/c1-24(26,35)22-13-21(8-4-17(22)5-9-23(30)31)33-15-19-14-32-11-10-18(19)12-16-2-6-20(7-3-16)34-25(27,28)29/h2-4,6-8,13H,5,9-12,14-15,35H2,1H3,(H,30,31).

What are the key properties of 3-[2-(1-fluoro-1-phosphanylethyl)-4-[[4-[[4-(trifluoromethoxy)phenyl]methyl]-3,6-dihydro-2H-pyran-5-yl]methoxy]phenyl]propanoic acid?

3-[2-(1-fluoro-1-phosphanylethyl)-4-[[4-[[4-(trifluoromethoxy)phenyl]methyl]-3,6-dihydro-2H-pyran-5-yl]methoxy]phenyl]propanoic acid has a molecular weight of 514.45 g/mol, XLogP of 5.96, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(1-fluoro-1-phosphanylethyl)-4-[[4-[[4-(trifluoromethoxy)phenyl]methyl]-3,6-dihydro-2H-pyran-5-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 139477290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).