8-[4-[4-(2-methoxybutoxy)phenyl]phenoxy]octyl N-(3-triethoxysilylpropyl)carbamate

C35H57NO8Si — CID 90849418

IUPAC8-[4-[4-(2-methoxybutoxy)phenyl]phenoxy]octyl N-(3-triethoxysilylpropyl)carbamate
SMILESCCO[Si](CCCNC(=O)OCCCCCCCCOc1ccc(-c2ccc(OCC(CC)OC)cc2)cc1)(OCC)OCC
InChIInChI=1S/C35H57NO8Si/c1-6-32(38-5)29-41-34-23-19-31(20-24-34)30-17-21-33(22-18-30)39-26-14-12-10-11-13-15-27-40-35(37)36-25-16-28-45(42-7-2,43-8-3)44-9-4/h17-24,32H,6-16,25-29H2,1-5H3,(H,36,37)
InChIKeyJILFFINYXFUVLB-UHFFFAOYSA-N
MW647.93 g/mol
LogP8.04
Rot. Bonds26

About 8-[4-[4-(2-methoxybutoxy)phenyl]phenoxy]octyl N-(3-triethoxysilylpropyl)carbamate

8-[4-[4-(2-methoxybutoxy)phenyl]phenoxy]octyl N-(3-triethoxysilylpropyl)carbamate (PubChem CID 90849418) has the molecular formula C35H57NO8Si and a molecular weight of 647.93 g/mol. Its IUPAC name is 8-[4-[4-(2-methoxybutoxy)phenyl]phenoxy]octyl N-(3-triethoxysilylpropyl)carbamate.

Molecular Properties

Compound Name8-[4-[4-(2-methoxybutoxy)phenyl]phenoxy]octyl N-(3-triethoxysilylpropyl)carbamate
PubChem CID90849418
Molecular FormulaC35H57NO8Si
Molecular Weight647.93 g/mol
Exact Mass647.39
IUPAC Name8-[4-[4-(2-methoxybutoxy)phenyl]phenoxy]octyl N-(3-triethoxysilylpropyl)carbamate
SMILESCCO[Si](CCCNC(=O)OCCCCCCCCOc1ccc(-c2ccc(OCC(CC)OC)cc2)cc1)(OCC)OCC
InChIInChI=1S/C35H57NO8Si/c1-6-32(38-5)29-41-34-23-19-31(20-24-34)30-17-21-33(22-18-30)39-26-14-12-10-11-13-15-27-40-35(37)36-25-16-28-45(42-7-2,43-8-3)44-9-4/h17-24,32H,6-16,25-29H2,1-5H3,(H,36,37)
InChIKeyJILFFINYXFUVLB-UHFFFAOYSA-N
XLogP8.04
TPSA93.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.93
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[4-(2-methoxybutoxy)phenyl]phenoxy]octyl N-(3-triethoxysilylpropyl)carbamate?
The IUPAC name of 8-[4-[4-(2-methoxybutoxy)phenyl]phenoxy]octyl N-(3-triethoxysilylpropyl)carbamate (CID 90849418) is 8-[4-[4-(2-methoxybutoxy)phenyl]phenoxy]octyl N-(3-triethoxysilylpropyl)carbamate.
What is the SMILES notation for 8-[4-[4-(2-methoxybutoxy)phenyl]phenoxy]octyl N-(3-triethoxysilylpropyl)carbamate?
The canonical SMILES for 8-[4-[4-(2-methoxybutoxy)phenyl]phenoxy]octyl N-(3-triethoxysilylpropyl)carbamate is CCO[Si](CCCNC(=O)OCCCCCCCCOc1ccc(-c2ccc(OCC(CC)OC)cc2)cc1)(OCC)OCC.
What is the InChIKey of 8-[4-[4-(2-methoxybutoxy)phenyl]phenoxy]octyl N-(3-triethoxysilylpropyl)carbamate?
The InChIKey is JILFFINYXFUVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H57NO8Si/c1-6-32(38-5)29-41-34-23-19-31(20-24-34)30-17-21-33(22-18-30)39-26-14-12-10-11-13-15-27-40-35(37)36-25-16-28-45(42-7-2,43-8-3)44-9-4/h17-24,32H,6-16,25-29H2,1-5H3,(H,36,37).
What are the key properties of 8-[4-[4-(2-methoxybutoxy)phenyl]phenoxy]octyl N-(3-triethoxysilylpropyl)carbamate?
8-[4-[4-(2-methoxybutoxy)phenyl]phenoxy]octyl N-(3-triethoxysilylpropyl)carbamate has a molecular weight of 647.93 g/mol, XLogP of 8.04, 26 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[4-(2-methoxybutoxy)phenyl]phenoxy]octyl N-(3-triethoxysilylpropyl)carbamate is sourced from PubChem (CID 90849418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).