tert-butyl-[(2R)-2-[(3,4-difluorophenyl)methoxy]-3-octadecoxypropoxy]-dimethylsilane

C34H62F2O3Si — CID 163751695

About tert-butyl-[(2R)-2-[(3,4-difluorophenyl)methoxy]-3-octadecoxypropoxy]-dimethylsilane

tert-butyl-[(2R)-2-[(3,4-difluorophenyl)methoxy]-3-octadecoxypropoxy]-dimethylsilane (PubChem CID 163751695) has the molecular formula C34H62F2O3Si and a molecular weight of 584.95 g/mol. Its IUPAC name is tert-butyl-[(2R)-2-[(3,4-difluorophenyl)methoxy]-3-octadecoxypropoxy]-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[(2R)-2-[(3,4-difluorophenyl)methoxy]-3-octadecoxypropoxy]-dimethylsilane
• PubChem CID: 163751695
• Molecular Formula: C34H62F2O3Si
• Molecular Weight: 584.95 g/mol
• Exact Mass: 584.44
• IUPAC Name: tert-butyl-[(2R)-2-[(3,4-difluorophenyl)methoxy]-3-octadecoxypropoxy]-dimethylsilane
• SMILES: CCCCCCCCCCCCCCCCCCOC[C@H](CO[Si](C)(C)C(C)(C)C)OCc1ccc(F)c(F)c1
• InChI: InChI=1S/C34H62F2O3Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-37-28-31(29-39-40(5,6)34(2,3)4)38-27-30-23-24-32(35)33(36)26-30/h23-24,26,31H,7-22,25,27-29H2,1-6H3/t31-/m1/s1
• InChIKey: KLNGHYTUBPVOHL-WJOKGBTCSA-N
• XLogP: 11.15
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 25
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.95
LogP ≤ 5	11.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 tert-butyl-[(2R)-2-[(3,4-difluorophenyl)methoxy]-3-octadecoxypropoxy]-dimethylsilane?

The IUPAC name of tert-butyl-[(2R)-2-[(3,4-difluorophenyl)methoxy]-3-octadecoxypropoxy]-dimethylsilane (CID 163751695) is tert-butyl-[(2R)-2-[(3,4-difluorophenyl)methoxy]-3-octadecoxypropoxy]-dimethylsilane.

What is the SMILES notation for tert-butyl-[(2R)-2-[(3,4-difluorophenyl)methoxy]-3-octadecoxypropoxy]-dimethylsilane?

The canonical SMILES for tert-butyl-[(2R)-2-[(3,4-difluorophenyl)methoxy]-3-octadecoxypropoxy]-dimethylsilane is CCCCCCCCCCCCCCCCCCOC[C@H](CO[Si](C)(C)C(C)(C)C)OCc1ccc(F)c(F)c1.

What is the InChIKey of tert-butyl-[(2R)-2-[(3,4-difluorophenyl)methoxy]-3-octadecoxypropoxy]-dimethylsilane?

The InChIKey is KLNGHYTUBPVOHL-WJOKGBTCSA-N. The full InChI is InChI=1S/C34H62F2O3Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-37-28-31(29-39-40(5,6)34(2,3)4)38-27-30-23-24-32(35)33(36)26-30/h23-24,26,31H,7-22,25,27-29H2,1-6H3/t31-/m1/s1.

What are the key properties of tert-butyl-[(2R)-2-[(3,4-difluorophenyl)methoxy]-3-octadecoxypropoxy]-dimethylsilane?

tert-butyl-[(2R)-2-[(3,4-difluorophenyl)methoxy]-3-octadecoxypropoxy]-dimethylsilane has a molecular weight of 584.95 g/mol, XLogP of 11.15, 25 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(2R)-2-[(3,4-difluorophenyl)methoxy]-3-octadecoxypropoxy]-dimethylsilane is sourced from PubChem (CID 163751695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).