4-[2-[4-[4-[[dimethyl(phenyl)silyl]methyl-dimethylsilyl]butyl]phenyl]ethyl]-2-(4-octoxyphenyl)benzoic acid

C44H60O3Si2 — CID 67784455

About 4-[2-[4-[4-[[dimethyl(phenyl)silyl]methyl-dimethylsilyl]butyl]phenyl]ethyl]-2-(4-octoxyphenyl)benzoic acid

4-[2-[4-[4-[[dimethyl(phenyl)silyl]methyl-dimethylsilyl]butyl]phenyl]ethyl]-2-(4-octoxyphenyl)benzoic acid (PubChem CID 67784455) has the molecular formula C44H60O3Si2 and a molecular weight of 693.13 g/mol. Its IUPAC name is 4-[2-[4-[4-[[dimethyl(phenyl)silyl]methyl-dimethylsilyl]butyl]phenyl]ethyl]-2-(4-octoxyphenyl)benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[4-[4-[[dimethyl(phenyl)silyl]methyl-dimethylsilyl]butyl]phenyl]ethyl]-2-(4-octoxyphenyl)benzoic acid
• PubChem CID: 67784455
• Molecular Formula: C44H60O3Si2
• Molecular Weight: 693.13 g/mol
• Exact Mass: 692.41
• IUPAC Name: 4-[2-[4-[4-[[dimethyl(phenyl)silyl]methyl-dimethylsilyl]butyl]phenyl]ethyl]-2-(4-octoxyphenyl)benzoic acid
• SMILES: CCCCCCCCOc1ccc(-c2cc(CCc3ccc(CCCC[Si](C)(C)C[Si](C)(C)c4ccccc4)cc3)ccc2C(=O)O)cc1
• InChI: InChI=1S/C44H60O3Si2/c1-6-7-8-9-10-15-32-47-40-29-27-39(28-30-40)43-34-38(26-31-42(43)44(45)46)25-24-37-22-20-36(21-23-37)17-14-16-33-48(2,3)35-49(4,5)41-18-12-11-13-19-41/h11-13,18-23,26-31,34H,6-10,14-17,24-25,32-33,35H2,1-5H3,(H,45,46)
• InChIKey: YNXMUOUFMQEFFK-UHFFFAOYSA-N
• XLogP: 11.76
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 21
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.13
LogP ≤ 5	11.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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 4-[2-[4-[4-[[dimethyl(phenyl)silyl]methyl-dimethylsilyl]butyl]phenyl]ethyl]-2-(4-octoxyphenyl)benzoic acid?

The IUPAC name of 4-[2-[4-[4-[[dimethyl(phenyl)silyl]methyl-dimethylsilyl]butyl]phenyl]ethyl]-2-(4-octoxyphenyl)benzoic acid (CID 67784455) is 4-[2-[4-[4-[[dimethyl(phenyl)silyl]methyl-dimethylsilyl]butyl]phenyl]ethyl]-2-(4-octoxyphenyl)benzoic acid.

What is the SMILES notation for 4-[2-[4-[4-[[dimethyl(phenyl)silyl]methyl-dimethylsilyl]butyl]phenyl]ethyl]-2-(4-octoxyphenyl)benzoic acid?

The canonical SMILES for 4-[2-[4-[4-[[dimethyl(phenyl)silyl]methyl-dimethylsilyl]butyl]phenyl]ethyl]-2-(4-octoxyphenyl)benzoic acid is CCCCCCCCOc1ccc(-c2cc(CCc3ccc(CCCC[Si](C)(C)C[Si](C)(C)c4ccccc4)cc3)ccc2C(=O)O)cc1.

What is the InChIKey of 4-[2-[4-[4-[[dimethyl(phenyl)silyl]methyl-dimethylsilyl]butyl]phenyl]ethyl]-2-(4-octoxyphenyl)benzoic acid?

The InChIKey is YNXMUOUFMQEFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H60O3Si2/c1-6-7-8-9-10-15-32-47-40-29-27-39(28-30-40)43-34-38(26-31-42(43)44(45)46)25-24-37-22-20-36(21-23-37)17-14-16-33-48(2,3)35-49(4,5)41-18-12-11-13-19-41/h11-13,18-23,26-31,34H,6-10,14-17,24-25,32-33,35H2,1-5H3,(H,45,46).

What are the key properties of 4-[2-[4-[4-[[dimethyl(phenyl)silyl]methyl-dimethylsilyl]butyl]phenyl]ethyl]-2-(4-octoxyphenyl)benzoic acid?

4-[2-[4-[4-[[dimethyl(phenyl)silyl]methyl-dimethylsilyl]butyl]phenyl]ethyl]-2-(4-octoxyphenyl)benzoic acid has a molecular weight of 693.13 g/mol, XLogP of 11.76, 21 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[4-[[dimethyl(phenyl)silyl]methyl-dimethylsilyl]butyl]phenyl]ethyl]-2-(4-octoxyphenyl)benzoic acid is sourced from PubChem (CID 67784455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).