[4-[2-[4-[2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoyl]oxyphenyl]propan-2-yl]phenyl] 2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoate

C41H68O10S2Si2 — CID 59620724

IUPAC[4-[2-[4-[2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoyl]oxyphenyl]propan-2-yl]phenyl] 2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoate
SMILESCCO[Si](CCCSC(C)(C)C(=O)Oc1ccc(C(C)(C)c2ccc(OC(=O)C(C)(C)SCCC[Si](OCC)(OCC)OCC)cc2)cc1)(OCC)OCC
InChIInChI=1S/C41H68O10S2Si2/c1-13-44-54(45-14-2,46-15-3)31-19-29-52-40(9,10)37(42)50-35-25-21-33(22-26-35)39(7,8)34-23-27-36(28-24-34)51-38(43)41(11,12)53-30-20-32-55(47-16-4,48-17-5)49-18-6/h21-28H,13-20,29-32H2,1-12H3
InChIKeyBJAFOQQECJSIOW-UHFFFAOYSA-N
MW841.29 g/mol
LogP9.72
Rot. Bonds28

About [4-[2-[4-[2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoyl]oxyphenyl]propan-2-yl]phenyl] 2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoate

[4-[2-[4-[2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoyl]oxyphenyl]propan-2-yl]phenyl] 2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoate (PubChem CID 59620724) has the molecular formula C41H68O10S2Si2 and a molecular weight of 841.29 g/mol. Its IUPAC name is [4-[2-[4-[2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoyl]oxyphenyl]propan-2-yl]phenyl] 2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoate.

Molecular Properties

Compound Name[4-[2-[4-[2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoyl]oxyphenyl]propan-2-yl]phenyl] 2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoate
PubChem CID59620724
Molecular FormulaC41H68O10S2Si2
Molecular Weight841.29 g/mol
Exact Mass840.38
IUPAC Name[4-[2-[4-[2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoyl]oxyphenyl]propan-2-yl]phenyl] 2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoate
SMILESCCO[Si](CCCSC(C)(C)C(=O)Oc1ccc(C(C)(C)c2ccc(OC(=O)C(C)(C)SCCC[Si](OCC)(OCC)OCC)cc2)cc1)(OCC)OCC
InChIInChI=1S/C41H68O10S2Si2/c1-13-44-54(45-14-2,46-15-3)31-19-29-52-40(9,10)37(42)50-35-25-21-33(22-26-35)39(7,8)34-23-27-36(28-24-34)51-38(43)41(11,12)53-30-20-32-55(47-16-4,48-17-5)49-18-6/h21-28H,13-20,29-32H2,1-12H3
InChIKeyBJAFOQQECJSIOW-UHFFFAOYSA-N
XLogP9.72
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500841.29
LogP ≤ 59.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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

S-(3-triethoxysilylpropyl) 2-bromo-2-methylpropanethioate
CID 59620759
triethoxy-[3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propyl]silane
CID 123674102
[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 2-bromo-2-methylpropanoate
CID 101191413
11-(3-triethoxysilylpropylsulfanyl)undecyl 2-bromo-2-methylpropanoate
CID 123688738
4-triethoxysilylbutyl 2-bromo-2-methylpropanoate
CID 71424824
[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] tetradecanoate
CID 71326283
4-[4-carboxy-3-[[4-[4-[2-[4-[4-[[2-carboxy-5-[4-carboxy-3-(3-triethoxysilylpropylcarbamoyl)benzoyl]benzoyl]amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]carbamoyl]benzoyl]-2-(3-triethoxysilylpropylcarbamoyl)benzoic acid
CID 177464638
tert-butyl [4-(3-triethoxysilylpropylcarbamoyloxymethyl)phenyl] carbonate
CID 58871421
2-(3-triethoxysilylpropylsulfanylcarbonyl)benzoic acid
CID 87960766
[3-[4-[2-[4-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyphenyl]propan-2-yl]phenoxy]-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
CID 88981222
[4-[2-(4-propan-2-yloxyphenyl)propan-2-yl]phenyl] 2,2-dimethylpropanoate
CID 118043540
[4-[2-[4-(3-methylhexan-3-yloxy)phenyl]propan-2-yl]phenyl] 2,2-dimethylbutanoate
CID 138525295

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoyl]oxyphenyl]propan-2-yl]phenyl] 2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoate?
The IUPAC name of [4-[2-[4-[2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoyl]oxyphenyl]propan-2-yl]phenyl] 2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoate (CID 59620724) is [4-[2-[4-[2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoyl]oxyphenyl]propan-2-yl]phenyl] 2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoate.
What is the SMILES notation for [4-[2-[4-[2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoyl]oxyphenyl]propan-2-yl]phenyl] 2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoate?
The canonical SMILES for [4-[2-[4-[2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoyl]oxyphenyl]propan-2-yl]phenyl] 2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoate is CCO[Si](CCCSC(C)(C)C(=O)Oc1ccc(C(C)(C)c2ccc(OC(=O)C(C)(C)SCCC[Si](OCC)(OCC)OCC)cc2)cc1)(OCC)OCC.
What is the InChIKey of [4-[2-[4-[2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoyl]oxyphenyl]propan-2-yl]phenyl] 2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoate?
The InChIKey is BJAFOQQECJSIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H68O10S2Si2/c1-13-44-54(45-14-2,46-15-3)31-19-29-52-40(9,10)37(42)50-35-25-21-33(22-26-35)39(7,8)34-23-27-36(28-24-34)51-38(43)41(11,12)53-30-20-32-55(47-16-4,48-17-5)49-18-6/h21-28H,13-20,29-32H2,1-12H3.
What are the key properties of [4-[2-[4-[2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoyl]oxyphenyl]propan-2-yl]phenyl] 2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoate?
[4-[2-[4-[2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoyl]oxyphenyl]propan-2-yl]phenyl] 2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoate has a molecular weight of 841.29 g/mol, XLogP of 9.72, 28 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoyl]oxyphenyl]propan-2-yl]phenyl] 2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoate is sourced from PubChem (CID 59620724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).