(4-propoxyphenyl) 4-(5-trimethylsilylpentoxy)benzoate

C24H34O4Si — CID 14847881

IUPAC(4-propoxyphenyl) 4-(5-trimethylsilylpentoxy)benzoate
SMILESCCCOc1ccc(OC(=O)c2ccc(OCCCCC[Si](C)(C)C)cc2)cc1
InChIInChI=1S/C24H34O4Si/c1-5-17-26-22-13-15-23(16-14-22)28-24(25)20-9-11-21(12-10-20)27-18-7-6-8-19-29(2,3)4/h9-16H,5-8,17-19H2,1-4H3
InChIKeyZLNIHJHHAMEVKD-UHFFFAOYSA-N
MW414.62 g/mol
LogP6.58
Rot. Bonds12

About (4-propoxyphenyl) 4-(5-trimethylsilylpentoxy)benzoate

(4-propoxyphenyl) 4-(5-trimethylsilylpentoxy)benzoate (PubChem CID 14847881) has the molecular formula C24H34O4Si and a molecular weight of 414.62 g/mol. Its IUPAC name is (4-propoxyphenyl) 4-(5-trimethylsilylpentoxy)benzoate.

Molecular Properties

Compound Name(4-propoxyphenyl) 4-(5-trimethylsilylpentoxy)benzoate
PubChem CID14847881
Molecular FormulaC24H34O4Si
Molecular Weight414.62 g/mol
Exact Mass414.22
IUPAC Name(4-propoxyphenyl) 4-(5-trimethylsilylpentoxy)benzoate
SMILESCCCOc1ccc(OC(=O)c2ccc(OCCCCC[Si](C)(C)C)cc2)cc1
InChIInChI=1S/C24H34O4Si/c1-5-17-26-22-13-15-23(16-14-22)28-24(25)20-9-11-21(12-10-20)27-18-7-6-8-19-29(2,3)4/h9-16H,5-8,17-19H2,1-4H3
InChIKeyZLNIHJHHAMEVKD-UHFFFAOYSA-N
XLogP6.58
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.62
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

[4-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 101111531
[4-[8-[dihydroxy(methyl)silyl]octoxy]phenyl] 4-hexoxybenzoate
CID 177406775
(4-propoxyphenyl) 4-[3-[hydroxy(dimethyl)silyl]propoxy]benzoate
CID 54221559
[4-[11-[ethyl(dimethyl)silyl]undecoxy]phenyl] 4-octoxybenzoate
CID 14744873
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-[6-[dimethyl(trimethylsilyloxy)silyl]hexoxy]benzoate
CID 19104486

Frequently Asked Questions

What is the IUPAC name of (4-propoxyphenyl) 4-(5-trimethylsilylpentoxy)benzoate?
The IUPAC name of (4-propoxyphenyl) 4-(5-trimethylsilylpentoxy)benzoate (CID 14847881) is (4-propoxyphenyl) 4-(5-trimethylsilylpentoxy)benzoate.
What is the SMILES notation for (4-propoxyphenyl) 4-(5-trimethylsilylpentoxy)benzoate?
The canonical SMILES for (4-propoxyphenyl) 4-(5-trimethylsilylpentoxy)benzoate is CCCOc1ccc(OC(=O)c2ccc(OCCCCC[Si](C)(C)C)cc2)cc1.
What is the InChIKey of (4-propoxyphenyl) 4-(5-trimethylsilylpentoxy)benzoate?
The InChIKey is ZLNIHJHHAMEVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O4Si/c1-5-17-26-22-13-15-23(16-14-22)28-24(25)20-9-11-21(12-10-20)27-18-7-6-8-19-29(2,3)4/h9-16H,5-8,17-19H2,1-4H3.
What are the key properties of (4-propoxyphenyl) 4-(5-trimethylsilylpentoxy)benzoate?
(4-propoxyphenyl) 4-(5-trimethylsilylpentoxy)benzoate has a molecular weight of 414.62 g/mol, XLogP of 6.58, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propoxyphenyl) 4-(5-trimethylsilylpentoxy)benzoate is sourced from PubChem (CID 14847881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).