[3-(3-triethoxysilylpropoxy)phenyl] benzoate

C22H30O6Si — CID 52911417

IUPAC[3-(3-triethoxysilylpropoxy)phenyl] benzoate
SMILESCCO[Si](CCCOc1cccc(OC(=O)c2ccccc2)c1)(OCC)OCC
InChIInChI=1S/C22H30O6Si/c1-4-25-29(26-5-2,27-6-3)17-11-16-24-20-14-10-15-21(18-20)28-22(23)19-12-8-7-9-13-19/h7-10,12-15,18H,4-6,11,16-17H2,1-3H3
InChIKeyPZEJHCJICPCSMC-UHFFFAOYSA-N
MW418.56 g/mol
LogP4.72
Rot. Bonds13

About [3-(3-triethoxysilylpropoxy)phenyl] benzoate

[3-(3-triethoxysilylpropoxy)phenyl] benzoate (PubChem CID 52911417) has the molecular formula C22H30O6Si and a molecular weight of 418.56 g/mol. Its IUPAC name is [3-(3-triethoxysilylpropoxy)phenyl] benzoate.

Molecular Properties

Compound Name[3-(3-triethoxysilylpropoxy)phenyl] benzoate
PubChem CID52911417
Molecular FormulaC22H30O6Si
Molecular Weight418.56 g/mol
Exact Mass418.18
IUPAC Name[3-(3-triethoxysilylpropoxy)phenyl] benzoate
SMILESCCO[Si](CCCOc1cccc(OC(=O)c2ccccc2)c1)(OCC)OCC
InChIInChI=1S/C22H30O6Si/c1-4-25-29(26-5-2,27-6-3)17-11-16-24-20-14-10-15-21(18-20)28-22(23)19-12-8-7-9-13-19/h7-10,12-15,18H,4-6,11,16-17H2,1-3H3
InChIKeyPZEJHCJICPCSMC-UHFFFAOYSA-N
XLogP4.72
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[3-(3-trimethoxysilylpropoxy)phenyl] benzoate
CID 20509689
triethoxy(5-phenoxypentyl)silane
CID 69261827
3-(4-butoxybenzoyl)oxybenzoic acid
CID 54855226
[3-[4-[3-[dimethyl(trimethylsilyloxy)silyl]propoxy]benzoyl]oxyphenyl] 4-[3-[dimethyl(trimethylsilyloxy)silyl]propoxy]benzoate
CID 101347668
[3-(3-benzoyloxyphenoxy)carbonyloxyphenyl] benzoate
CID 22982979
[4-[3-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-dodecoxybenzoate
CID 102071974
[4-[3-[4-[4-[5-[4-[4-[3-[4-(4-octadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]pentoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-octadecoxybenzoate
CID 102574900
[4-[3-[4-(4-ethoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-ethoxybenzoate
CID 143295267
ethyl 3-(4-butoxybenzoyl)oxybenzoate
CID 17131146
[3-(2-phenoxyethoxycarbonyl)phenyl] 3-propoxybenzoate
CID 17161878
3-[4-(4-decoxybenzoyl)oxybenzoyl]oxybenzoic acid
CID 146037895
2-phenoxyethyl 3-(4-pentoxybenzoyl)oxybenzoate
CID 17161856

Frequently Asked Questions

What is the IUPAC name of [3-(3-triethoxysilylpropoxy)phenyl] benzoate?
The IUPAC name of [3-(3-triethoxysilylpropoxy)phenyl] benzoate (CID 52911417) is [3-(3-triethoxysilylpropoxy)phenyl] benzoate.
What is the SMILES notation for [3-(3-triethoxysilylpropoxy)phenyl] benzoate?
The canonical SMILES for [3-(3-triethoxysilylpropoxy)phenyl] benzoate is CCO[Si](CCCOc1cccc(OC(=O)c2ccccc2)c1)(OCC)OCC.
What is the InChIKey of [3-(3-triethoxysilylpropoxy)phenyl] benzoate?
The InChIKey is PZEJHCJICPCSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O6Si/c1-4-25-29(26-5-2,27-6-3)17-11-16-24-20-14-10-15-21(18-20)28-22(23)19-12-8-7-9-13-19/h7-10,12-15,18H,4-6,11,16-17H2,1-3H3.
What are the key properties of [3-(3-triethoxysilylpropoxy)phenyl] benzoate?
[3-(3-triethoxysilylpropoxy)phenyl] benzoate has a molecular weight of 418.56 g/mol, XLogP of 4.72, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-triethoxysilylpropoxy)phenyl] benzoate is sourced from PubChem (CID 52911417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).