1,4-diphenylbutan-2-yl(triethoxy)silane

C22H32O3Si — CID 174529704

IUPAC1,4-diphenylbutan-2-yl(triethoxy)silane
SMILESCCO[Si](OCC)(OCC)C(CCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H32O3Si/c1-4-23-26(24-5-2,25-6-3)22(19-21-15-11-8-12-16-21)18-17-20-13-9-7-10-14-20/h7-16,22H,4-6,17-19H2,1-3H3
InChIKeyAJJAKPVCZMGUCV-UHFFFAOYSA-N
MW372.58 g/mol
LogP5.28
Rot. Bonds12

About 1,4-diphenylbutan-2-yl(triethoxy)silane

1,4-diphenylbutan-2-yl(triethoxy)silane (PubChem CID 174529704) has the molecular formula C22H32O3Si and a molecular weight of 372.58 g/mol. Its IUPAC name is 1,4-diphenylbutan-2-yl(triethoxy)silane.

Molecular Properties

Compound Name1,4-diphenylbutan-2-yl(triethoxy)silane
PubChem CID174529704
Molecular FormulaC22H32O3Si
Molecular Weight372.58 g/mol
Exact Mass372.21
IUPAC Name1,4-diphenylbutan-2-yl(triethoxy)silane
SMILESCCO[Si](OCC)(OCC)C(CCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H32O3Si/c1-4-23-26(24-5-2,25-6-3)22(19-21-15-11-8-12-16-21)18-17-20-13-9-7-10-14-20/h7-16,22H,4-6,17-19H2,1-3H3
InChIKeyAJJAKPVCZMGUCV-UHFFFAOYSA-N
XLogP5.28
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.58
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-phenyl-1-triethoxysilylpropane-1-thiol
CID 175065982
(3-phenyl-2-triethoxysilylpropyl) prop-2-enoate
CID 174047919
diethoxy-phenyl-(4-phenylbutan-2-yl)silane
CID 153412292
3,4-dimethylhexylbenzene
CID 72602417
(2S)-4-phenylbutan-2-amine
CID 6994564
1,4-diphenylbutan-2-amine
CID 60820174
acetylene;hydrogen;(2-methyl-4-phenylbutyl)benzene
CID 143824373
N-methyl-1,4-diphenylbutan-2-amine
CID 57128066
[diethoxy(2-phenylethoxy)silyl]methanethiol
CID 141358316
ethyl (2R)-2-hydroxy-4-phenylbutanoate
CID 2733848
triethyl 2-[2-(2-phenylethoxy)ethoxy]ethyl silicate
CID 175305550
triethyl 2-[2-[2-[2-[2-(2-phenylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl silicate
CID 175305307

Frequently Asked Questions

What is the IUPAC name of 1,4-diphenylbutan-2-yl(triethoxy)silane?
The IUPAC name of 1,4-diphenylbutan-2-yl(triethoxy)silane (CID 174529704) is 1,4-diphenylbutan-2-yl(triethoxy)silane.
What is the SMILES notation for 1,4-diphenylbutan-2-yl(triethoxy)silane?
The canonical SMILES for 1,4-diphenylbutan-2-yl(triethoxy)silane is CCO[Si](OCC)(OCC)C(CCc1ccccc1)Cc1ccccc1.
What is the InChIKey of 1,4-diphenylbutan-2-yl(triethoxy)silane?
The InChIKey is AJJAKPVCZMGUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O3Si/c1-4-23-26(24-5-2,25-6-3)22(19-21-15-11-8-12-16-21)18-17-20-13-9-7-10-14-20/h7-16,22H,4-6,17-19H2,1-3H3.
What are the key properties of 1,4-diphenylbutan-2-yl(triethoxy)silane?
1,4-diphenylbutan-2-yl(triethoxy)silane has a molecular weight of 372.58 g/mol, XLogP of 5.28, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diphenylbutan-2-yl(triethoxy)silane is sourced from PubChem (CID 174529704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).