benzyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[2-(5-cyano-2-phenylmethoxyphenyl)ethenyl]benzoate

C37H39NO4Si — CID 140872987

IUPACbenzyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[2-(5-cyano-2-phenylmethoxyphenyl)ethenyl]benzoate
SMILESCC(C)(C)[Si](C)(C)OCc1cccc(C(=O)OCc2ccccc2)c1C=Cc1cc(C#N)ccc1OCc1ccccc1
InChIInChI=1S/C37H39NO4Si/c1-37(2,3)43(4,5)42-27-32-17-12-18-34(36(39)41-26-29-15-10-7-11-16-29)33(32)21-20-31-23-30(24-38)19-22-35(31)40-25-28-13-8-6-9-14-28/h6-23H,25-27H2,1-5H3
InChIKeyZYADXICEEDDTKE-UHFFFAOYSA-N
MW589.81 g/mol
LogP9.19
Rot. Bonds11

About benzyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[2-(5-cyano-2-phenylmethoxyphenyl)ethenyl]benzoate

benzyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[2-(5-cyano-2-phenylmethoxyphenyl)ethenyl]benzoate (PubChem CID 140872987) has the molecular formula C37H39NO4Si and a molecular weight of 589.81 g/mol. Its IUPAC name is benzyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[2-(5-cyano-2-phenylmethoxyphenyl)ethenyl]benzoate.

Molecular Properties

Compound Namebenzyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[2-(5-cyano-2-phenylmethoxyphenyl)ethenyl]benzoate
PubChem CID140872987
Molecular FormulaC37H39NO4Si
Molecular Weight589.81 g/mol
Exact Mass589.26
IUPAC Namebenzyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[2-(5-cyano-2-phenylmethoxyphenyl)ethenyl]benzoate
SMILESCC(C)(C)[Si](C)(C)OCc1cccc(C(=O)OCc2ccccc2)c1C=Cc1cc(C#N)ccc1OCc1ccccc1
InChIInChI=1S/C37H39NO4Si/c1-37(2,3)43(4,5)42-27-32-17-12-18-34(36(39)41-26-29-15-10-7-11-16-29)33(32)21-20-31-23-30(24-38)19-22-35(31)40-25-28-13-8-6-9-14-28/h6-23H,25-27H2,1-5H3
InChIKeyZYADXICEEDDTKE-UHFFFAOYSA-N
XLogP9.19
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.81
LogP ≤ 59.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[2-(5-cyano-2-phenylmethoxyphenyl)ethenyl]benzoate?
The IUPAC name of benzyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[2-(5-cyano-2-phenylmethoxyphenyl)ethenyl]benzoate (CID 140872987) is benzyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[2-(5-cyano-2-phenylmethoxyphenyl)ethenyl]benzoate.
What is the SMILES notation for benzyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[2-(5-cyano-2-phenylmethoxyphenyl)ethenyl]benzoate?
The canonical SMILES for benzyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[2-(5-cyano-2-phenylmethoxyphenyl)ethenyl]benzoate is CC(C)(C)[Si](C)(C)OCc1cccc(C(=O)OCc2ccccc2)c1C=Cc1cc(C#N)ccc1OCc1ccccc1.
What is the InChIKey of benzyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[2-(5-cyano-2-phenylmethoxyphenyl)ethenyl]benzoate?
The InChIKey is ZYADXICEEDDTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39NO4Si/c1-37(2,3)43(4,5)42-27-32-17-12-18-34(36(39)41-26-29-15-10-7-11-16-29)33(32)21-20-31-23-30(24-38)19-22-35(31)40-25-28-13-8-6-9-14-28/h6-23H,25-27H2,1-5H3.
What are the key properties of benzyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[2-(5-cyano-2-phenylmethoxyphenyl)ethenyl]benzoate?
benzyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[2-(5-cyano-2-phenylmethoxyphenyl)ethenyl]benzoate has a molecular weight of 589.81 g/mol, XLogP of 9.19, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[2-(5-cyano-2-phenylmethoxyphenyl)ethenyl]benzoate is sourced from PubChem (CID 140872987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).