3-[3-tri(propan-2-yl)silyloxyphenyl]propyl benzoate

C25H36O3Si — CID 177403217

IUPAC3-[3-tri(propan-2-yl)silyloxyphenyl]propyl benzoate
SMILESCC(C)[Si](Oc1cccc(CCCOC(=O)c2ccccc2)c1)(C(C)C)C(C)C
InChIInChI=1S/C25H36O3Si/c1-19(2)29(20(3)4,21(5)6)28-24-16-10-12-22(18-24)13-11-17-27-25(26)23-14-8-7-9-15-23/h7-10,12,14-16,18-21H,11,13,17H2,1-6H3
InChIKeyYSGPSAXOCHKOJE-UHFFFAOYSA-N
MW412.65 g/mol
LogP7.03
Rot. Bonds10

About 3-[3-tri(propan-2-yl)silyloxyphenyl]propyl benzoate

3-[3-tri(propan-2-yl)silyloxyphenyl]propyl benzoate (PubChem CID 177403217) has the molecular formula C25H36O3Si and a molecular weight of 412.65 g/mol. Its IUPAC name is 3-[3-tri(propan-2-yl)silyloxyphenyl]propyl benzoate.

Molecular Properties

Compound Name3-[3-tri(propan-2-yl)silyloxyphenyl]propyl benzoate
PubChem CID177403217
Molecular FormulaC25H36O3Si
Molecular Weight412.65 g/mol
Exact Mass412.24
IUPAC Name3-[3-tri(propan-2-yl)silyloxyphenyl]propyl benzoate
SMILESCC(C)[Si](Oc1cccc(CCCOC(=O)c2ccccc2)c1)(C(C)C)C(C)C
InChIInChI=1S/C25H36O3Si/c1-19(2)29(20(3)4,21(5)6)28-24-16-10-12-22(18-24)13-11-17-27-25(26)23-14-8-7-9-15-23/h7-10,12,14-16,18-21H,11,13,17H2,1-6H3
InChIKeyYSGPSAXOCHKOJE-UHFFFAOYSA-N
XLogP7.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.65
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-phenylpropyl 3-(4-methylbenzoyl)oxybenzoate
CID 17161412
3-phenylpropyl 3-hydroxybenzoate
CID 16641326
[4-(3-phenylpropoxycarbonyl)phenyl] 3-methylbenzoate
CID 17137945
3-phenylpropyl 4-chlorobenzoate
CID 576426
[3-(3-phenylpropoxycarbonyl)phenyl] 5-bromo-2-propan-2-yloxybenzoate
CID 17161490
3-phenylpropyl 3-(4-nitrobenzoyl)oxybenzoate
CID 17161389
3-phenylpropyl 3,4,5-trihydroxybenzoate
CID 86058316
[3-(3-phenylpropoxycarbonyl)phenyl] 2-ethoxybenzoate
CID 17161444
3-phenylpropyl 3-[2-(3,5-dimethylphenoxy)acetyl]oxybenzoate
CID 17161381
(111C)butyl benzoate
CID 11994383
4-bromopentyl benzoate
CID 11288720
14-methylpentadecyl benzoate
CID 141181298

Frequently Asked Questions

What is the IUPAC name of 3-[3-tri(propan-2-yl)silyloxyphenyl]propyl benzoate?
The IUPAC name of 3-[3-tri(propan-2-yl)silyloxyphenyl]propyl benzoate (CID 177403217) is 3-[3-tri(propan-2-yl)silyloxyphenyl]propyl benzoate.
What is the SMILES notation for 3-[3-tri(propan-2-yl)silyloxyphenyl]propyl benzoate?
The canonical SMILES for 3-[3-tri(propan-2-yl)silyloxyphenyl]propyl benzoate is CC(C)[Si](Oc1cccc(CCCOC(=O)c2ccccc2)c1)(C(C)C)C(C)C.
What is the InChIKey of 3-[3-tri(propan-2-yl)silyloxyphenyl]propyl benzoate?
The InChIKey is YSGPSAXOCHKOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O3Si/c1-19(2)29(20(3)4,21(5)6)28-24-16-10-12-22(18-24)13-11-17-27-25(26)23-14-8-7-9-15-23/h7-10,12,14-16,18-21H,11,13,17H2,1-6H3.
What are the key properties of 3-[3-tri(propan-2-yl)silyloxyphenyl]propyl benzoate?
3-[3-tri(propan-2-yl)silyloxyphenyl]propyl benzoate has a molecular weight of 412.65 g/mol, XLogP of 7.03, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-tri(propan-2-yl)silyloxyphenyl]propyl benzoate is sourced from PubChem (CID 177403217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).