[(2S)-1-[(2-methylphenyl)methoxy]-3-[2-(2,3,4,5,6-pentafluorophenyl)phenyl]propan-2-yl]oxyphosphonamidic acid

C23H21F5NO4P — CID 151736748

About [(2S)-1-[(2-methylphenyl)methoxy]-3-[2-(2,3,4,5,6-pentafluorophenyl)phenyl]propan-2-yl]oxyphosphonamidic acid

[(2S)-1-[(2-methylphenyl)methoxy]-3-[2-(2,3,4,5,6-pentafluorophenyl)phenyl]propan-2-yl]oxyphosphonamidic acid (PubChem CID 151736748) has the molecular formula C23H21F5NO4P and a molecular weight of 501.39 g/mol. Its IUPAC name is [(2S)-1-[(2-methylphenyl)methoxy]-3-[2-(2,3,4,5,6-pentafluorophenyl)phenyl]propan-2-yl]oxyphosphonamidic acid.

Molecular Properties

• Compound Name: [(2S)-1-[(2-methylphenyl)methoxy]-3-[2-(2,3,4,5,6-pentafluorophenyl)phenyl]propan-2-yl]oxyphosphonamidic acid
• PubChem CID: 151736748
• Molecular Formula: C23H21F5NO4P
• Molecular Weight: 501.39 g/mol
• Exact Mass: 501.11
• IUPAC Name: [(2S)-1-[(2-methylphenyl)methoxy]-3-[2-(2,3,4,5,6-pentafluorophenyl)phenyl]propan-2-yl]oxyphosphonamidic acid
• SMILES: Cc1ccccc1COC[C@H](Cc1ccccc1-c1c(F)c(F)c(F)c(F)c1F)OP(N)(=O)O
• InChI: InChI=1S/C23H21F5NO4P/c1-13-6-2-3-8-15(13)11-32-12-16(33-34(29,30)31)10-14-7-4-5-9-17(14)18-19(24)21(26)23(28)22(27)20(18)25/h2-9,16H,10-12H2,1H3,(H3,29,30,31)/t16-/m0/s1
• InChIKey: RLRRWEQNZJFDFL-INIZCTEOSA-N
• XLogP: 5.56
• TPSA: 81.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.39
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2-methylphenyl)methoxy]-3-[2-(2,3,4,5,6-pentafluorophenyl)phenyl]propan-2-yl]oxyphosphonamidic acid?

The IUPAC name of [(2S)-1-[(2-methylphenyl)methoxy]-3-[2-(2,3,4,5,6-pentafluorophenyl)phenyl]propan-2-yl]oxyphosphonamidic acid (CID 151736748) is [(2S)-1-[(2-methylphenyl)methoxy]-3-[2-(2,3,4,5,6-pentafluorophenyl)phenyl]propan-2-yl]oxyphosphonamidic acid.

What is the SMILES notation for [(2S)-1-[(2-methylphenyl)methoxy]-3-[2-(2,3,4,5,6-pentafluorophenyl)phenyl]propan-2-yl]oxyphosphonamidic acid?

The canonical SMILES for [(2S)-1-[(2-methylphenyl)methoxy]-3-[2-(2,3,4,5,6-pentafluorophenyl)phenyl]propan-2-yl]oxyphosphonamidic acid is Cc1ccccc1COC[C@H](Cc1ccccc1-c1c(F)c(F)c(F)c(F)c1F)OP(N)(=O)O.

What is the InChIKey of [(2S)-1-[(2-methylphenyl)methoxy]-3-[2-(2,3,4,5,6-pentafluorophenyl)phenyl]propan-2-yl]oxyphosphonamidic acid?

The InChIKey is RLRRWEQNZJFDFL-INIZCTEOSA-N. The full InChI is InChI=1S/C23H21F5NO4P/c1-13-6-2-3-8-15(13)11-32-12-16(33-34(29,30)31)10-14-7-4-5-9-17(14)18-19(24)21(26)23(28)22(27)20(18)25/h2-9,16H,10-12H2,1H3,(H3,29,30,31)/t16-/m0/s1.

What are the key properties of [(2S)-1-[(2-methylphenyl)methoxy]-3-[2-(2,3,4,5,6-pentafluorophenyl)phenyl]propan-2-yl]oxyphosphonamidic acid?

[(2S)-1-[(2-methylphenyl)methoxy]-3-[2-(2,3,4,5,6-pentafluorophenyl)phenyl]propan-2-yl]oxyphosphonamidic acid has a molecular weight of 501.39 g/mol, XLogP of 5.56, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2-methylphenyl)methoxy]-3-[2-(2,3,4,5,6-pentafluorophenyl)phenyl]propan-2-yl]oxyphosphonamidic acid is sourced from PubChem (CID 151736748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).