triethoxysilylmethyl anthracene-9-carboxylate

C22H26O5Si — CID 12991882

IUPACtriethoxysilylmethyl anthracene-9-carboxylate
SMILESCCO[Si](COC(=O)c1c2ccccc2cc2ccccc12)(OCC)OCC
InChIInChI=1S/C22H26O5Si/c1-4-25-28(26-5-2,27-6-3)16-24-22(23)21-19-13-9-7-11-17(19)15-18-12-8-10-14-20(18)21/h7-15H,4-6,16H2,1-3H3
InChIKeyYFQYJYRFAOGFSJ-UHFFFAOYSA-N
MW398.53 g/mol
LogP4.74
Rot. Bonds9

About triethoxysilylmethyl anthracene-9-carboxylate

triethoxysilylmethyl anthracene-9-carboxylate (PubChem CID 12991882) has the molecular formula C22H26O5Si and a molecular weight of 398.53 g/mol. Its IUPAC name is triethoxysilylmethyl anthracene-9-carboxylate.

Molecular Properties

Compound Nametriethoxysilylmethyl anthracene-9-carboxylate
PubChem CID12991882
Molecular FormulaC22H26O5Si
Molecular Weight398.53 g/mol
Exact Mass398.15
IUPAC Nametriethoxysilylmethyl anthracene-9-carboxylate
SMILESCCO[Si](COC(=O)c1c2ccccc2cc2ccccc12)(OCC)OCC
InChIInChI=1S/C22H26O5Si/c1-4-25-28(26-5-2,27-6-3)16-24-22(23)21-19-13-9-7-11-17(19)15-18-12-8-10-14-20(18)21/h7-15H,4-6,16H2,1-3H3
InChIKeyYFQYJYRFAOGFSJ-UHFFFAOYSA-N
XLogP4.74
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of triethoxysilylmethyl anthracene-9-carboxylate?
The IUPAC name of triethoxysilylmethyl anthracene-9-carboxylate (CID 12991882) is triethoxysilylmethyl anthracene-9-carboxylate.
What is the SMILES notation for triethoxysilylmethyl anthracene-9-carboxylate?
The canonical SMILES for triethoxysilylmethyl anthracene-9-carboxylate is CCO[Si](COC(=O)c1c2ccccc2cc2ccccc12)(OCC)OCC.
What is the InChIKey of triethoxysilylmethyl anthracene-9-carboxylate?
The InChIKey is YFQYJYRFAOGFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O5Si/c1-4-25-28(26-5-2,27-6-3)16-24-22(23)21-19-13-9-7-11-17(19)15-18-12-8-10-14-20(18)21/h7-15H,4-6,16H2,1-3H3.
What are the key properties of triethoxysilylmethyl anthracene-9-carboxylate?
triethoxysilylmethyl anthracene-9-carboxylate has a molecular weight of 398.53 g/mol, XLogP of 4.74, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for triethoxysilylmethyl anthracene-9-carboxylate is sourced from PubChem (CID 12991882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).