3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-[2-tri(propan-2-yl)silyloxyethoxy]phenyl]propan-1-ol

C26H37ClF3NO4Si — CID 68550039

About 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-[2-tri(propan-2-yl)silyloxyethoxy]phenyl]propan-1-ol

3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-[2-tri(propan-2-yl)silyloxyethoxy]phenyl]propan-1-ol (PubChem CID 68550039) has the molecular formula C26H37ClF3NO4Si and a molecular weight of 548.12 g/mol. Its IUPAC name is 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-[2-tri(propan-2-yl)silyloxyethoxy]phenyl]propan-1-ol.

Molecular Properties

• Compound Name: 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-[2-tri(propan-2-yl)silyloxyethoxy]phenyl]propan-1-ol
• PubChem CID: 68550039
• Molecular Formula: C26H37ClF3NO4Si
• Molecular Weight: 548.12 g/mol
• Exact Mass: 547.21
• IUPAC Name: 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-[2-tri(propan-2-yl)silyloxyethoxy]phenyl]propan-1-ol
• SMILES: CC(C)[Si](OCCOc1ccc(CCCO)c(Oc2ncc(C(F)(F)F)cc2Cl)c1)(C(C)C)C(C)C
• InChI: InChI=1S/C26H37ClF3NO4Si/c1-17(2)36(18(3)4,19(5)6)34-13-12-33-22-10-9-20(8-7-11-32)24(15-22)35-25-23(27)14-21(16-31-25)26(28,29)30/h9-10,14-19,32H,7-8,11-13H2,1-6H3
• InChIKey: TXGBMBSCPLBFBG-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 60.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.12
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-[2-tri(propan-2-yl)silyloxyethoxy]phenyl]propan-1-ol?

The IUPAC name of 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-[2-tri(propan-2-yl)silyloxyethoxy]phenyl]propan-1-ol (CID 68550039) is 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-[2-tri(propan-2-yl)silyloxyethoxy]phenyl]propan-1-ol.

What is the SMILES notation for 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-[2-tri(propan-2-yl)silyloxyethoxy]phenyl]propan-1-ol?

The canonical SMILES for 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-[2-tri(propan-2-yl)silyloxyethoxy]phenyl]propan-1-ol is CC(C)[Si](OCCOc1ccc(CCCO)c(Oc2ncc(C(F)(F)F)cc2Cl)c1)(C(C)C)C(C)C.

What is the InChIKey of 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-[2-tri(propan-2-yl)silyloxyethoxy]phenyl]propan-1-ol?

The InChIKey is TXGBMBSCPLBFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37ClF3NO4Si/c1-17(2)36(18(3)4,19(5)6)34-13-12-33-22-10-9-20(8-7-11-32)24(15-22)35-25-23(27)14-21(16-31-25)26(28,29)30/h9-10,14-19,32H,7-8,11-13H2,1-6H3.

What are the key properties of 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-[2-tri(propan-2-yl)silyloxyethoxy]phenyl]propan-1-ol?

3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-[2-tri(propan-2-yl)silyloxyethoxy]phenyl]propan-1-ol has a molecular weight of 548.12 g/mol, XLogP of 8.04, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-[2-tri(propan-2-yl)silyloxyethoxy]phenyl]propan-1-ol is sourced from PubChem (CID 68550039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).