[6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]methoxy]pyridazin-3-yl] methyl carbonate

C22H18Cl2F3N3O5 — CID 90214714

About [6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]methoxy]pyridazin-3-yl] methyl carbonate

[6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]methoxy]pyridazin-3-yl] methyl carbonate (PubChem CID 90214714) has the molecular formula C22H18Cl2F3N3O5 and a molecular weight of 532.30 g/mol. Its IUPAC name is [6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]methoxy]pyridazin-3-yl] methyl carbonate.

Molecular Properties

• Compound Name: [6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]methoxy]pyridazin-3-yl] methyl carbonate
• PubChem CID: 90214714
• Molecular Formula: C22H18Cl2F3N3O5
• Molecular Weight: 532.30 g/mol
• Exact Mass: 531.06
• IUPAC Name: [6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]methoxy]pyridazin-3-yl] methyl carbonate
• SMILES: COC(=O)Oc1ccc(OCc2ccc(C(C)C(O)(c3ccnc(Cl)c3)C(F)(F)F)c(Cl)c2)nn1
• InChI: InChI=1S/C22H18Cl2F3N3O5/c1-12(21(32,22(25,26)27)14-7-8-28-17(24)10-14)15-4-3-13(9-16(15)23)11-34-18-5-6-19(30-29-18)35-20(31)33-2/h3-10,12,32H,11H2,1-2H3
• InChIKey: MUNBMIUSGOAJNN-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 103.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.30
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]methoxy]pyridazin-3-yl] methyl carbonate?

The IUPAC name of [6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]methoxy]pyridazin-3-yl] methyl carbonate (CID 90214714) is [6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]methoxy]pyridazin-3-yl] methyl carbonate.

What is the SMILES notation for [6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]methoxy]pyridazin-3-yl] methyl carbonate?

The canonical SMILES for [6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]methoxy]pyridazin-3-yl] methyl carbonate is COC(=O)Oc1ccc(OCc2ccc(C(C)C(O)(c3ccnc(Cl)c3)C(F)(F)F)c(Cl)c2)nn1.

What is the InChIKey of [6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]methoxy]pyridazin-3-yl] methyl carbonate?

The InChIKey is MUNBMIUSGOAJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2F3N3O5/c1-12(21(32,22(25,26)27)14-7-8-28-17(24)10-14)15-4-3-13(9-16(15)23)11-34-18-5-6-19(30-29-18)35-20(31)33-2/h3-10,12,32H,11H2,1-2H3.

What are the key properties of [6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]methoxy]pyridazin-3-yl] methyl carbonate?

[6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]methoxy]pyridazin-3-yl] methyl carbonate has a molecular weight of 532.30 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]methoxy]pyridazin-3-yl] methyl carbonate is sourced from PubChem (CID 90214714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).