(2E)-2-[2-[[4-(3-bromo-4,4,4-trifluorobut-2-enoxy)-3,5-dichlorophenoxy]methyl]phenyl]-2-methoxyiminoacetic acid

C20H15BrCl2F3NO5 — CID 87949247

About (2E)-2-[2-[[4-(3-bromo-4,4,4-trifluorobut-2-enoxy)-3,5-dichlorophenoxy]methyl]phenyl]-2-methoxyiminoacetic acid

(2E)-2-[2-[[4-(3-bromo-4,4,4-trifluorobut-2-enoxy)-3,5-dichlorophenoxy]methyl]phenyl]-2-methoxyiminoacetic acid (PubChem CID 87949247) has the molecular formula C20H15BrCl2F3NO5 and a molecular weight of 557.15 g/mol. Its IUPAC name is (2E)-2-[2-[[4-(3-bromo-4,4,4-trifluorobut-2-enoxy)-3,5-dichlorophenoxy]methyl]phenyl]-2-methoxyiminoacetic acid.

Molecular Properties

• Compound Name: (2E)-2-[2-[[4-(3-bromo-4,4,4-trifluorobut-2-enoxy)-3,5-dichlorophenoxy]methyl]phenyl]-2-methoxyiminoacetic acid
• PubChem CID: 87949247
• Molecular Formula: C20H15BrCl2F3NO5
• Molecular Weight: 557.15 g/mol
• Exact Mass: 554.95
• IUPAC Name: (2E)-2-[2-[[4-(3-bromo-4,4,4-trifluorobut-2-enoxy)-3,5-dichlorophenoxy]methyl]phenyl]-2-methoxyiminoacetic acid
• SMILES: CO/N=C(/C(=O)O)c1ccccc1COc1cc(Cl)c(OCC=C(Br)C(F)(F)F)c(Cl)c1
• InChI: InChI=1S/C20H15BrCl2F3NO5/c1-30-27-17(19(28)29)13-5-3-2-4-11(13)10-32-12-8-14(22)18(15(23)9-12)31-7-6-16(21)20(24,25)26/h2-6,8-9H,7,10H2,1H3,(H,28,29)/b16-6?,27-17+
• InChIKey: RDDVTRAXIAQZST-WMIYIQEHSA-N
• XLogP: 6.23
• TPSA: 77.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.15
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[2-[[4-(3-bromo-4,4,4-trifluorobut-2-enoxy)-3,5-dichlorophenoxy]methyl]phenyl]-2-methoxyiminoacetic acid?

The IUPAC name of (2E)-2-[2-[[4-(3-bromo-4,4,4-trifluorobut-2-enoxy)-3,5-dichlorophenoxy]methyl]phenyl]-2-methoxyiminoacetic acid (CID 87949247) is (2E)-2-[2-[[4-(3-bromo-4,4,4-trifluorobut-2-enoxy)-3,5-dichlorophenoxy]methyl]phenyl]-2-methoxyiminoacetic acid.

What is the SMILES notation for (2E)-2-[2-[[4-(3-bromo-4,4,4-trifluorobut-2-enoxy)-3,5-dichlorophenoxy]methyl]phenyl]-2-methoxyiminoacetic acid?

The canonical SMILES for (2E)-2-[2-[[4-(3-bromo-4,4,4-trifluorobut-2-enoxy)-3,5-dichlorophenoxy]methyl]phenyl]-2-methoxyiminoacetic acid is CO/N=C(/C(=O)O)c1ccccc1COc1cc(Cl)c(OCC=C(Br)C(F)(F)F)c(Cl)c1.

What is the InChIKey of (2E)-2-[2-[[4-(3-bromo-4,4,4-trifluorobut-2-enoxy)-3,5-dichlorophenoxy]methyl]phenyl]-2-methoxyiminoacetic acid?

The InChIKey is RDDVTRAXIAQZST-WMIYIQEHSA-N. The full InChI is InChI=1S/C20H15BrCl2F3NO5/c1-30-27-17(19(28)29)13-5-3-2-4-11(13)10-32-12-8-14(22)18(15(23)9-12)31-7-6-16(21)20(24,25)26/h2-6,8-9H,7,10H2,1H3,(H,28,29)/b16-6?,27-17+.

What are the key properties of (2E)-2-[2-[[4-(3-bromo-4,4,4-trifluorobut-2-enoxy)-3,5-dichlorophenoxy]methyl]phenyl]-2-methoxyiminoacetic acid?

(2E)-2-[2-[[4-(3-bromo-4,4,4-trifluorobut-2-enoxy)-3,5-dichlorophenoxy]methyl]phenyl]-2-methoxyiminoacetic acid has a molecular weight of 557.15 g/mol, XLogP of 6.23, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[2-[[4-(3-bromo-4,4,4-trifluorobut-2-enoxy)-3,5-dichlorophenoxy]methyl]phenyl]-2-methoxyiminoacetic acid is sourced from PubChem (CID 87949247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).