[[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrobenzoyl]amino]methyl-octan-4-yloxyphosphinic acid

C22H26ClF3N3O7P — CID 88666664

About [[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrobenzoyl]amino]methyl-octan-4-yloxyphosphinic acid

[[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrobenzoyl]amino]methyl-octan-4-yloxyphosphinic acid (PubChem CID 88666664) has the molecular formula C22H26ClF3N3O7P and a molecular weight of 567.89 g/mol. Its IUPAC name is [[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrobenzoyl]amino]methyl-octan-4-yloxyphosphinic acid.

Molecular Properties

• Compound Name: [[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrobenzoyl]amino]methyl-octan-4-yloxyphosphinic acid
• PubChem CID: 88666664
• Molecular Formula: C22H26ClF3N3O7P
• Molecular Weight: 567.89 g/mol
• Exact Mass: 567.11
• IUPAC Name: [[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrobenzoyl]amino]methyl-octan-4-yloxyphosphinic acid
• SMILES: CCCCC(CCC)OP(=O)(O)CNC(=O)c1cc(Oc2ncc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C22H26ClF3N3O7P/c1-3-5-7-15(6-4-2)36-37(33,34)13-28-20(30)17-11-16(8-9-19(17)29(31)32)35-21-18(23)10-14(12-27-21)22(24,25)26/h8-12,15H,3-7,13H2,1-2H3,(H,28,30)(H,33,34)
• InChIKey: AFINNDQZHFAORD-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 140.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.89
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrobenzoyl]amino]methyl-octan-4-yloxyphosphinic acid?

The IUPAC name of [[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrobenzoyl]amino]methyl-octan-4-yloxyphosphinic acid (CID 88666664) is [[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrobenzoyl]amino]methyl-octan-4-yloxyphosphinic acid.

What is the SMILES notation for [[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrobenzoyl]amino]methyl-octan-4-yloxyphosphinic acid?

The canonical SMILES for [[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrobenzoyl]amino]methyl-octan-4-yloxyphosphinic acid is CCCCC(CCC)OP(=O)(O)CNC(=O)c1cc(Oc2ncc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].

What is the InChIKey of [[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrobenzoyl]amino]methyl-octan-4-yloxyphosphinic acid?

The InChIKey is AFINNDQZHFAORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClF3N3O7P/c1-3-5-7-15(6-4-2)36-37(33,34)13-28-20(30)17-11-16(8-9-19(17)29(31)32)35-21-18(23)10-14(12-27-21)22(24,25)26/h8-12,15H,3-7,13H2,1-2H3,(H,28,30)(H,33,34).

What are the key properties of [[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrobenzoyl]amino]methyl-octan-4-yloxyphosphinic acid?

[[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrobenzoyl]amino]methyl-octan-4-yloxyphosphinic acid has a molecular weight of 567.89 g/mol, XLogP of 6.70, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrobenzoyl]amino]methyl-octan-4-yloxyphosphinic acid is sourced from PubChem (CID 88666664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).