1,7-bis[[4-[dimethyl-[3-(oxiran-2-ylmethoxy)propyl]silyl]phenyl]-dimethylsilyl]-4-fluoroheptan-4-ol

C39H67FO5Si4 — CID 162446231

About 1,7-bis[[4-[dimethyl-[3-(oxiran-2-ylmethoxy)propyl]silyl]phenyl]-dimethylsilyl]-4-fluoroheptan-4-ol

1,7-bis[[4-[dimethyl-[3-(oxiran-2-ylmethoxy)propyl]silyl]phenyl]-dimethylsilyl]-4-fluoroheptan-4-ol (PubChem CID 162446231) has the molecular formula C39H67FO5Si4 and a molecular weight of 747.30 g/mol. Its IUPAC name is 1,7-bis[[4-[dimethyl-[3-(oxiran-2-ylmethoxy)propyl]silyl]phenyl]-dimethylsilyl]-4-fluoroheptan-4-ol.

Molecular Properties

• Compound Name: 1,7-bis[[4-[dimethyl-[3-(oxiran-2-ylmethoxy)propyl]silyl]phenyl]-dimethylsilyl]-4-fluoroheptan-4-ol
• PubChem CID: 162446231
• Molecular Formula: C39H67FO5Si4
• Molecular Weight: 747.30 g/mol
• Exact Mass: 746.40
• IUPAC Name: 1,7-bis[[4-[dimethyl-[3-(oxiran-2-ylmethoxy)propyl]silyl]phenyl]-dimethylsilyl]-4-fluoroheptan-4-ol
• SMILES: C[Si](C)(CCCOCC1CO1)c1ccc([Si](C)(C)CCCC(O)(F)CCC[Si](C)(C)c2ccc([Si](C)(C)CCCOCC3CO3)cc2)cc1
• InChI: InChI=1S/C39H67FO5Si4/c1-46(2,35-13-17-37(18-14-35)48(5,6)27-11-23-42-29-33-31-44-33)25-9-21-39(40,41)22-10-26-47(3,4)36-15-19-38(20-16-36)49(7,8)28-12-24-43-30-34-32-45-34/h13-20,33-34,41H,9-12,21-32H2,1-8H3
• InChIKey: CWMHVWGQJJZYAC-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 63.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 24
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.30
LogP ≤ 5	6.88
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,7-bis[[4-[dimethyl-[3-(oxiran-2-ylmethoxy)propyl]silyl]phenyl]-dimethylsilyl]-4-fluoroheptan-4-ol?

The IUPAC name of 1,7-bis[[4-[dimethyl-[3-(oxiran-2-ylmethoxy)propyl]silyl]phenyl]-dimethylsilyl]-4-fluoroheptan-4-ol (CID 162446231) is 1,7-bis[[4-[dimethyl-[3-(oxiran-2-ylmethoxy)propyl]silyl]phenyl]-dimethylsilyl]-4-fluoroheptan-4-ol.

What is the SMILES notation for 1,7-bis[[4-[dimethyl-[3-(oxiran-2-ylmethoxy)propyl]silyl]phenyl]-dimethylsilyl]-4-fluoroheptan-4-ol?

The canonical SMILES for 1,7-bis[[4-[dimethyl-[3-(oxiran-2-ylmethoxy)propyl]silyl]phenyl]-dimethylsilyl]-4-fluoroheptan-4-ol is C[Si](C)(CCCOCC1CO1)c1ccc([Si](C)(C)CCCC(O)(F)CCC[Si](C)(C)c2ccc([Si](C)(C)CCCOCC3CO3)cc2)cc1.

What is the InChIKey of 1,7-bis[[4-[dimethyl-[3-(oxiran-2-ylmethoxy)propyl]silyl]phenyl]-dimethylsilyl]-4-fluoroheptan-4-ol?

The InChIKey is CWMHVWGQJJZYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H67FO5Si4/c1-46(2,35-13-17-37(18-14-35)48(5,6)27-11-23-42-29-33-31-44-33)25-9-21-39(40,41)22-10-26-47(3,4)36-15-19-38(20-16-36)49(7,8)28-12-24-43-30-34-32-45-34/h13-20,33-34,41H,9-12,21-32H2,1-8H3.

What are the key properties of 1,7-bis[[4-[dimethyl-[3-(oxiran-2-ylmethoxy)propyl]silyl]phenyl]-dimethylsilyl]-4-fluoroheptan-4-ol?

1,7-bis[[4-[dimethyl-[3-(oxiran-2-ylmethoxy)propyl]silyl]phenyl]-dimethylsilyl]-4-fluoroheptan-4-ol has a molecular weight of 747.30 g/mol, XLogP of 6.88, 24 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,7-bis[[4-[dimethyl-[3-(oxiran-2-ylmethoxy)propyl]silyl]phenyl]-dimethylsilyl]-4-fluoroheptan-4-ol is sourced from PubChem (CID 162446231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).