[(2S)-1-cyclopropyl-2-fluoro-1-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propan-2-yl]phosphonic acid

C26H33F2O5P — CID 167176194

About [(2S)-1-cyclopropyl-2-fluoro-1-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propan-2-yl]phosphonic acid

[(2S)-1-cyclopropyl-2-fluoro-1-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propan-2-yl]phosphonic acid (PubChem CID 167176194) has the molecular formula C26H33F2O5P and a molecular weight of 494.52 g/mol. Its IUPAC name is [(2S)-1-cyclopropyl-2-fluoro-1-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propan-2-yl]phosphonic acid.

Molecular Properties

• Compound Name: [(2S)-1-cyclopropyl-2-fluoro-1-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propan-2-yl]phosphonic acid
• PubChem CID: 167176194
• Molecular Formula: C26H33F2O5P
• Molecular Weight: 494.52 g/mol
• Exact Mass: 494.20
• IUPAC Name: [(2S)-1-cyclopropyl-2-fluoro-1-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propan-2-yl]phosphonic acid
• SMILES: COc1ccc(F)c(C2CCC(COc3cccc(C(C4CC4)[C@@](C)(F)P(=O)(O)O)c3)CC2)c1
• InChI: InChI=1S/C26H33F2O5P/c1-26(28,34(29,30)31)25(19-10-11-19)20-4-3-5-22(14-20)33-16-17-6-8-18(9-7-17)23-15-21(32-2)12-13-24(23)27/h3-5,12-15,17-19,25H,6-11,16H2,1-2H3,(H2,29,30,31)/t17?,18?,25?,26-/m0/s1
• InChIKey: UTGZXPFOZFZXRT-HOCOZBKFSA-N
• XLogP: 6.54
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.52
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-cyclopropyl-2-fluoro-1-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propan-2-yl]phosphonic acid?

The IUPAC name of [(2S)-1-cyclopropyl-2-fluoro-1-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propan-2-yl]phosphonic acid (CID 167176194) is [(2S)-1-cyclopropyl-2-fluoro-1-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propan-2-yl]phosphonic acid.

What is the SMILES notation for [(2S)-1-cyclopropyl-2-fluoro-1-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propan-2-yl]phosphonic acid?

The canonical SMILES for [(2S)-1-cyclopropyl-2-fluoro-1-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propan-2-yl]phosphonic acid is COc1ccc(F)c(C2CCC(COc3cccc(C(C4CC4)[C@@](C)(F)P(=O)(O)O)c3)CC2)c1.

What is the InChIKey of [(2S)-1-cyclopropyl-2-fluoro-1-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propan-2-yl]phosphonic acid?

The InChIKey is UTGZXPFOZFZXRT-HOCOZBKFSA-N. The full InChI is InChI=1S/C26H33F2O5P/c1-26(28,34(29,30)31)25(19-10-11-19)20-4-3-5-22(14-20)33-16-17-6-8-18(9-7-17)23-15-21(32-2)12-13-24(23)27/h3-5,12-15,17-19,25H,6-11,16H2,1-2H3,(H2,29,30,31)/t17?,18?,25?,26-/m0/s1.

What are the key properties of [(2S)-1-cyclopropyl-2-fluoro-1-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propan-2-yl]phosphonic acid?

[(2S)-1-cyclopropyl-2-fluoro-1-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propan-2-yl]phosphonic acid has a molecular weight of 494.52 g/mol, XLogP of 6.54, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-cyclopropyl-2-fluoro-1-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propan-2-yl]phosphonic acid is sourced from PubChem (CID 167176194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).