[(2S)-2-[3-[[5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-2-hydroxyethyl]-methylphosphinic acid

C25H26FO5P — CID 156844290

About [(2S)-2-[3-[[5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-2-hydroxyethyl]-methylphosphinic acid

[(2S)-2-[3-[[5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-2-hydroxyethyl]-methylphosphinic acid (PubChem CID 156844290) has the molecular formula C25H26FO5P and a molecular weight of 456.45 g/mol. Its IUPAC name is [(2S)-2-[3-[[5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-2-hydroxyethyl]-methylphosphinic acid.

Molecular Properties

• Compound Name: [(2S)-2-[3-[[5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-2-hydroxyethyl]-methylphosphinic acid
• PubChem CID: 156844290
• Molecular Formula: C25H26FO5P
• Molecular Weight: 456.45 g/mol
• Exact Mass: 456.15
• IUPAC Name: [(2S)-2-[3-[[5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-2-hydroxyethyl]-methylphosphinic acid
• SMILES: COc1ccc(F)c(-c2ccc3c(c2)CCC3Oc2cccc([C@H](O)CP(C)(=O)O)c2)c1
• InChI: InChI=1S/C25H26FO5P/c1-30-19-8-10-23(26)22(14-19)17-6-9-21-16(12-17)7-11-25(21)31-20-5-3-4-18(13-20)24(27)15-32(2,28)29/h3-6,8-10,12-14,24-25,27H,7,11,15H2,1-2H3,(H,28,29)/t24-,25?/m1/s1
• InChIKey: RJMRFYDXBLCLRE-IKOFQBKESA-N
• XLogP: 5.50
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.45
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
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 [(2S)-2-[3-[[5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-2-hydroxyethyl]-methylphosphinic acid?

The IUPAC name of [(2S)-2-[3-[[5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-2-hydroxyethyl]-methylphosphinic acid (CID 156844290) is [(2S)-2-[3-[[5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-2-hydroxyethyl]-methylphosphinic acid.

What is the SMILES notation for [(2S)-2-[3-[[5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-2-hydroxyethyl]-methylphosphinic acid?

The canonical SMILES for [(2S)-2-[3-[[5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-2-hydroxyethyl]-methylphosphinic acid is COc1ccc(F)c(-c2ccc3c(c2)CCC3Oc2cccc([C@H](O)CP(C)(=O)O)c2)c1.

What is the InChIKey of [(2S)-2-[3-[[5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-2-hydroxyethyl]-methylphosphinic acid?

The InChIKey is RJMRFYDXBLCLRE-IKOFQBKESA-N. The full InChI is InChI=1S/C25H26FO5P/c1-30-19-8-10-23(26)22(14-19)17-6-9-21-16(12-17)7-11-25(21)31-20-5-3-4-18(13-20)24(27)15-32(2,28)29/h3-6,8-10,12-14,24-25,27H,7,11,15H2,1-2H3,(H,28,29)/t24-,25?/m1/s1.

What are the key properties of [(2S)-2-[3-[[5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-2-hydroxyethyl]-methylphosphinic acid?

[(2S)-2-[3-[[5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-2-hydroxyethyl]-methylphosphinic acid has a molecular weight of 456.45 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[3-[[5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-2-hydroxyethyl]-methylphosphinic acid is sourced from PubChem (CID 156844290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).