[4-[(3,5,6-trichloro-2-pyridinyl)oxy]phenyl]methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate

C21H16Cl4F3NO3 — CID 73022232

About [4-[(3,5,6-trichloro-2-pyridinyl)oxy]phenyl]methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate

[4-[(3,5,6-trichloro-2-pyridinyl)oxy]phenyl]methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 73022232) has the molecular formula C21H16Cl4F3NO3 and a molecular weight of 529.17 g/mol. Its IUPAC name is [4-[(3,5,6-trichloro-2-pyridinyl)oxy]phenyl]methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: [4-[(3,5,6-trichloro-2-pyridinyl)oxy]phenyl]methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
• PubChem CID: 73022232
• Molecular Formula: C21H16Cl4F3NO3
• Molecular Weight: 529.17 g/mol
• Exact Mass: 526.98
• IUPAC Name: [4-[(3,5,6-trichloro-2-pyridinyl)oxy]phenyl]methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
• SMILES: CC1(C)C(C=C(Cl)C(F)(F)F)C1C(=O)OCc1ccc(Oc2nc(Cl)c(Cl)cc2Cl)cc1
• InChI: InChI=1S/C21H16Cl4F3NO3/c1-20(2)12(7-15(24)21(26,27)28)16(20)19(30)31-9-10-3-5-11(6-4-10)32-18-14(23)8-13(22)17(25)29-18/h3-8,12,16H,9H2,1-2H3
• InChIKey: AHLZBTYFGLIVKI-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 48.42 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.17
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(3,5,6-trichloro-2-pyridinyl)oxy]phenyl]methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?

The IUPAC name of [4-[(3,5,6-trichloro-2-pyridinyl)oxy]phenyl]methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 73022232) is [4-[(3,5,6-trichloro-2-pyridinyl)oxy]phenyl]methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.

What is the SMILES notation for [4-[(3,5,6-trichloro-2-pyridinyl)oxy]phenyl]methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?

The canonical SMILES for [4-[(3,5,6-trichloro-2-pyridinyl)oxy]phenyl]methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)C(C=C(Cl)C(F)(F)F)C1C(=O)OCc1ccc(Oc2nc(Cl)c(Cl)cc2Cl)cc1.

What is the InChIKey of [4-[(3,5,6-trichloro-2-pyridinyl)oxy]phenyl]methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?

The InChIKey is AHLZBTYFGLIVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl4F3NO3/c1-20(2)12(7-15(24)21(26,27)28)16(20)19(30)31-9-10-3-5-11(6-4-10)32-18-14(23)8-13(22)17(25)29-18/h3-8,12,16H,9H2,1-2H3.

What are the key properties of [4-[(3,5,6-trichloro-2-pyridinyl)oxy]phenyl]methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?

[4-[(3,5,6-trichloro-2-pyridinyl)oxy]phenyl]methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 529.17 g/mol, XLogP of 7.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3,5,6-trichloro-2-pyridinyl)oxy]phenyl]methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 73022232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).