(4-propoxyphenyl) 4-[3-[hydroxy(dimethyl)silyl]propoxy]benzoate

C21H28O5Si — CID 54221559

IUPAC(4-propoxyphenyl) 4-[3-[hydroxy(dimethyl)silyl]propoxy]benzoate
SMILESCCCOc1ccc(OC(=O)c2ccc(OCCC[Si](C)(C)O)cc2)cc1
InChIInChI=1S/C21H28O5Si/c1-4-14-24-19-10-12-20(13-11-19)26-21(22)17-6-8-18(9-7-17)25-15-5-16-27(2,3)23/h6-13,23H,4-5,14-16H2,1-3H3
InChIKeyQCYAABICCKWFST-UHFFFAOYSA-N
MW388.54 g/mol
LogP4.66
Rot. Bonds10

About (4-propoxyphenyl) 4-[3-[hydroxy(dimethyl)silyl]propoxy]benzoate

(4-propoxyphenyl) 4-[3-[hydroxy(dimethyl)silyl]propoxy]benzoate (PubChem CID 54221559) has the molecular formula C21H28O5Si and a molecular weight of 388.54 g/mol. Its IUPAC name is (4-propoxyphenyl) 4-[3-[hydroxy(dimethyl)silyl]propoxy]benzoate.

Molecular Properties

Compound Name(4-propoxyphenyl) 4-[3-[hydroxy(dimethyl)silyl]propoxy]benzoate
PubChem CID54221559
Molecular FormulaC21H28O5Si
Molecular Weight388.54 g/mol
Exact Mass388.17
IUPAC Name(4-propoxyphenyl) 4-[3-[hydroxy(dimethyl)silyl]propoxy]benzoate
SMILESCCCOc1ccc(OC(=O)c2ccc(OCCC[Si](C)(C)O)cc2)cc1
InChIInChI=1S/C21H28O5Si/c1-4-14-24-19-10-12-20(13-11-19)26-21(22)17-6-8-18(9-7-17)25-15-5-16-27(2,3)23/h6-13,23H,4-5,14-16H2,1-3H3
InChIKeyQCYAABICCKWFST-UHFFFAOYSA-N
XLogP4.66
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-propoxyphenyl) 4-(5-trimethylsilylpentoxy)benzoate
CID 14847881
[4-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 101111531
[4-[8-[dihydroxy(methyl)silyl]octoxy]phenyl] 4-hexoxybenzoate
CID 177406775
(4-hydroxyphenyl) 4-propoxybenzoate
CID 22925850
[4-(4-acetyloxyphenoxy)carbonylphenyl] 4-propoxybenzoate
CID 58981515
(4-methoxyphenyl) 4-[3-[dihydroxy(methyl)silyl]propoxy]benzoate
CID 100957753
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(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-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288

Frequently Asked Questions

What is the IUPAC name of (4-propoxyphenyl) 4-[3-[hydroxy(dimethyl)silyl]propoxy]benzoate?
The IUPAC name of (4-propoxyphenyl) 4-[3-[hydroxy(dimethyl)silyl]propoxy]benzoate (CID 54221559) is (4-propoxyphenyl) 4-[3-[hydroxy(dimethyl)silyl]propoxy]benzoate.
What is the SMILES notation for (4-propoxyphenyl) 4-[3-[hydroxy(dimethyl)silyl]propoxy]benzoate?
The canonical SMILES for (4-propoxyphenyl) 4-[3-[hydroxy(dimethyl)silyl]propoxy]benzoate is CCCOc1ccc(OC(=O)c2ccc(OCCC[Si](C)(C)O)cc2)cc1.
What is the InChIKey of (4-propoxyphenyl) 4-[3-[hydroxy(dimethyl)silyl]propoxy]benzoate?
The InChIKey is QCYAABICCKWFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O5Si/c1-4-14-24-19-10-12-20(13-11-19)26-21(22)17-6-8-18(9-7-17)25-15-5-16-27(2,3)23/h6-13,23H,4-5,14-16H2,1-3H3.
What are the key properties of (4-propoxyphenyl) 4-[3-[hydroxy(dimethyl)silyl]propoxy]benzoate?
(4-propoxyphenyl) 4-[3-[hydroxy(dimethyl)silyl]propoxy]benzoate has a molecular weight of 388.54 g/mol, XLogP of 4.66, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propoxyphenyl) 4-[3-[hydroxy(dimethyl)silyl]propoxy]benzoate is sourced from PubChem (CID 54221559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).