(4-butylphenyl) 4-(4-trimethylsilylbutyl)benzoate

C24H34O2Si — CID 19972182

IUPAC(4-butylphenyl) 4-(4-trimethylsilylbutyl)benzoate
SMILESCCCCc1ccc(OC(=O)c2ccc(CCCC[Si](C)(C)C)cc2)cc1
InChIInChI=1S/C24H34O2Si/c1-5-6-9-20-13-17-23(18-14-20)26-24(25)22-15-11-21(12-16-22)10-7-8-19-27(2,3)4/h11-18H,5-10,19H2,1-4H3
InChIKeyIXFLGIBPRCEWLL-UHFFFAOYSA-N
MW382.62 g/mol
LogP6.91
Rot. Bonds10

About (4-butylphenyl) 4-(4-trimethylsilylbutyl)benzoate

(4-butylphenyl) 4-(4-trimethylsilylbutyl)benzoate (PubChem CID 19972182) has the molecular formula C24H34O2Si and a molecular weight of 382.62 g/mol. Its IUPAC name is (4-butylphenyl) 4-(4-trimethylsilylbutyl)benzoate.

Molecular Properties

Compound Name(4-butylphenyl) 4-(4-trimethylsilylbutyl)benzoate
PubChem CID19972182
Molecular FormulaC24H34O2Si
Molecular Weight382.62 g/mol
Exact Mass382.23
IUPAC Name(4-butylphenyl) 4-(4-trimethylsilylbutyl)benzoate
SMILESCCCCc1ccc(OC(=O)c2ccc(CCCC[Si](C)(C)C)cc2)cc1
InChIInChI=1S/C24H34O2Si/c1-5-6-9-20-13-17-23(18-14-20)26-24(25)22-15-11-21(12-16-22)10-7-8-19-27(2,3)4/h11-18H,5-10,19H2,1-4H3
InChIKeyIXFLGIBPRCEWLL-UHFFFAOYSA-N
XLogP6.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.62
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

bis(4-butylphenyl) benzene-1,4-dicarboxylate
CID 624550
4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoic acid;hydrochloride
CID 67781313
(4-methylphenyl) 4-pentylbenzoate
CID 22089472
[4-(aminomethyl)phenyl] 4-butylbenzoate
CID 170875302
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
[4-[(4-icosylphenyl)diazenyl]phenyl] 4-pentylbenzoate
CID 102425089
(4-pentylphenyl) pyridine-4-carboxylate
CID 4683685
[4-(4-fluorobenzoyl)oxyphenyl] 4-pentylbenzoate
CID 71322059
(4-butylphenyl) 4-hex-5-enylbenzoate
CID 19972212
(4-sulfanylphenyl) 4-hexylbenzoate
CID 173376216
bis[4-(4-pentylphenoxy)carbonylphenyl] benzene-1,3-dicarboxylate
CID 101117986
(4-heptylphenyl) 4-decoxybenzoate
CID 19992749

Frequently Asked Questions

What is the IUPAC name of (4-butylphenyl) 4-(4-trimethylsilylbutyl)benzoate?
The IUPAC name of (4-butylphenyl) 4-(4-trimethylsilylbutyl)benzoate (CID 19972182) is (4-butylphenyl) 4-(4-trimethylsilylbutyl)benzoate.
What is the SMILES notation for (4-butylphenyl) 4-(4-trimethylsilylbutyl)benzoate?
The canonical SMILES for (4-butylphenyl) 4-(4-trimethylsilylbutyl)benzoate is CCCCc1ccc(OC(=O)c2ccc(CCCC[Si](C)(C)C)cc2)cc1.
What is the InChIKey of (4-butylphenyl) 4-(4-trimethylsilylbutyl)benzoate?
The InChIKey is IXFLGIBPRCEWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O2Si/c1-5-6-9-20-13-17-23(18-14-20)26-24(25)22-15-11-21(12-16-22)10-7-8-19-27(2,3)4/h11-18H,5-10,19H2,1-4H3.
What are the key properties of (4-butylphenyl) 4-(4-trimethylsilylbutyl)benzoate?
(4-butylphenyl) 4-(4-trimethylsilylbutyl)benzoate has a molecular weight of 382.62 g/mol, XLogP of 6.91, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butylphenyl) 4-(4-trimethylsilylbutyl)benzoate is sourced from PubChem (CID 19972182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).