(4-fluorophenyl) 4-[3-[[3-[4-(4-fluorophenoxy)carbonylphenoxy]propyl-dimethylsilyl]oxy-dimethylsilyl]propoxy]benzoate

C36H40F2O7Si2 — CID 70364236

IUPAC(4-fluorophenyl) 4-[3-[[3-[4-(4-fluorophenoxy)carbonylphenoxy]propyl-dimethylsilyl]oxy-dimethylsilyl]propoxy]benzoate
SMILESC[Si](C)(CCCOc1ccc(C(=O)Oc2ccc(F)cc2)cc1)O[Si](C)(C)CCCOc1ccc(C(=O)Oc2ccc(F)cc2)cc1
InChIInChI=1S/C36H40F2O7Si2/c1-46(2,25-5-23-41-31-15-7-27(8-16-31)35(39)43-33-19-11-29(37)12-20-33)45-47(3,4)26-6-24-42-32-17-9-28(10-18-32)36(40)44-34-21-13-30(38)14-22-34/h7-22H,5-6,23-26H2,1-4H3
InChIKeyRYEBZGOFMKKVMD-UHFFFAOYSA-N
MW678.88 g/mol
LogP9.07
Rot. Bonds16

About (4-fluorophenyl) 4-[3-[[3-[4-(4-fluorophenoxy)carbonylphenoxy]propyl-dimethylsilyl]oxy-dimethylsilyl]propoxy]benzoate

(4-fluorophenyl) 4-[3-[[3-[4-(4-fluorophenoxy)carbonylphenoxy]propyl-dimethylsilyl]oxy-dimethylsilyl]propoxy]benzoate (PubChem CID 70364236) has the molecular formula C36H40F2O7Si2 and a molecular weight of 678.88 g/mol. Its IUPAC name is (4-fluorophenyl) 4-[3-[[3-[4-(4-fluorophenoxy)carbonylphenoxy]propyl-dimethylsilyl]oxy-dimethylsilyl]propoxy]benzoate.

Molecular Properties

Compound Name(4-fluorophenyl) 4-[3-[[3-[4-(4-fluorophenoxy)carbonylphenoxy]propyl-dimethylsilyl]oxy-dimethylsilyl]propoxy]benzoate
PubChem CID70364236
Molecular FormulaC36H40F2O7Si2
Molecular Weight678.88 g/mol
Exact Mass678.23
IUPAC Name(4-fluorophenyl) 4-[3-[[3-[4-(4-fluorophenoxy)carbonylphenoxy]propyl-dimethylsilyl]oxy-dimethylsilyl]propoxy]benzoate
SMILESC[Si](C)(CCCOc1ccc(C(=O)Oc2ccc(F)cc2)cc1)O[Si](C)(C)CCCOc1ccc(C(=O)Oc2ccc(F)cc2)cc1
InChIInChI=1S/C36H40F2O7Si2/c1-46(2,25-5-23-41-31-15-7-27(8-16-31)35(39)43-33-19-11-29(37)12-20-33)45-47(3,4)26-6-24-42-32-17-9-28(10-18-32)36(40)44-34-21-13-30(38)14-22-34/h7-22H,5-6,23-26H2,1-4H3
InChIKeyRYEBZGOFMKKVMD-UHFFFAOYSA-N
XLogP9.07
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.88
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4-fluorophenyl) 4-[3-[[3-[4-(4-fluorophenoxy)carbonylphenoxy]propyl-dimethylsilyl]oxy-dimethylsilyl]propoxy]benzoate with MolForge

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Related Compounds

[3-[4-[3-[dimethyl(trimethylsilyloxy)silyl]propoxy]benzoyl]oxyphenyl] 4-[3-[dimethyl(trimethylsilyloxy)silyl]propoxy]benzoate
CID 101347668
(4-butoxyphenyl) 4-[6-[dimethyl(trimethylsilyloxy)silyl]hexoxy]benzoate
CID 19104486
(4-propoxyphenyl) 4-[3-[hydroxy(dimethyl)silyl]propoxy]benzoate
CID 54221559
(4-methoxyphenyl) 4-[3-[dihydroxy(methyl)silyl]propoxy]benzoate
CID 100957753
(4-propoxyphenyl) 4-(5-trimethylsilylpentoxy)benzoate
CID 14847881
[4-[4-[8-[dimethyl(trimethylsilyloxy)silyl]octoxy]benzoyl]oxy-3-methylphenyl] 4-[8-[dimethyl(trimethylsilyloxy)silyl]octoxy]benzoate
CID 100914819
[4-(4-cyanophenyl)phenyl] 4-[5-[[dimethyl(3-prop-2-enoyloxypropyl)silyl]oxy-dimethylsilyl]pentoxy]benzoate
CID 100958797
(4-fluorophenyl) 4-[(E)-but-2-enoxy]benzoate
CID 67806793
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) 4-[3-[[3-[4-(4-fluorophenoxy)carbonylphenoxy]propyl-dimethylsilyl]oxy-dimethylsilyl]propoxy]benzoate?
The IUPAC name of (4-fluorophenyl) 4-[3-[[3-[4-(4-fluorophenoxy)carbonylphenoxy]propyl-dimethylsilyl]oxy-dimethylsilyl]propoxy]benzoate (CID 70364236) is (4-fluorophenyl) 4-[3-[[3-[4-(4-fluorophenoxy)carbonylphenoxy]propyl-dimethylsilyl]oxy-dimethylsilyl]propoxy]benzoate.
What is the SMILES notation for (4-fluorophenyl) 4-[3-[[3-[4-(4-fluorophenoxy)carbonylphenoxy]propyl-dimethylsilyl]oxy-dimethylsilyl]propoxy]benzoate?
The canonical SMILES for (4-fluorophenyl) 4-[3-[[3-[4-(4-fluorophenoxy)carbonylphenoxy]propyl-dimethylsilyl]oxy-dimethylsilyl]propoxy]benzoate is C[Si](C)(CCCOc1ccc(C(=O)Oc2ccc(F)cc2)cc1)O[Si](C)(C)CCCOc1ccc(C(=O)Oc2ccc(F)cc2)cc1.
What is the InChIKey of (4-fluorophenyl) 4-[3-[[3-[4-(4-fluorophenoxy)carbonylphenoxy]propyl-dimethylsilyl]oxy-dimethylsilyl]propoxy]benzoate?
The InChIKey is RYEBZGOFMKKVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40F2O7Si2/c1-46(2,25-5-23-41-31-15-7-27(8-16-31)35(39)43-33-19-11-29(37)12-20-33)45-47(3,4)26-6-24-42-32-17-9-28(10-18-32)36(40)44-34-21-13-30(38)14-22-34/h7-22H,5-6,23-26H2,1-4H3.
What are the key properties of (4-fluorophenyl) 4-[3-[[3-[4-(4-fluorophenoxy)carbonylphenoxy]propyl-dimethylsilyl]oxy-dimethylsilyl]propoxy]benzoate?
(4-fluorophenyl) 4-[3-[[3-[4-(4-fluorophenoxy)carbonylphenoxy]propyl-dimethylsilyl]oxy-dimethylsilyl]propoxy]benzoate has a molecular weight of 678.88 g/mol, XLogP of 9.07, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 4-[3-[[3-[4-(4-fluorophenoxy)carbonylphenoxy]propyl-dimethylsilyl]oxy-dimethylsilyl]propoxy]benzoate is sourced from PubChem (CID 70364236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).