ethyl 2-[[tert-butyl(dimethyl)silyl]oxy-cyano-pyridin-3-ylmethyl]-4-(4-hydroxyphenyl)-3-pyridin-3-ylbutanoate

C30H37N3O4Si — CID 91604610

IUPACethyl 2-[[tert-butyl(dimethyl)silyl]oxy-cyano-pyridin-3-ylmethyl]-4-(4-hydroxyphenyl)-3-pyridin-3-ylbutanoate
SMILESCCOC(=O)C(C(Cc1ccc(O)cc1)c1cccnc1)C(C#N)(O[Si](C)(C)C(C)(C)C)c1cccnc1
InChIInChI=1S/C30H37N3O4Si/c1-7-36-28(35)27(26(23-10-8-16-32-19-23)18-22-12-14-25(34)15-13-22)30(21-31,24-11-9-17-33-20-24)37-38(5,6)29(2,3)4/h8-17,19-20,26-27,34H,7,18H2,1-6H3
InChIKeyOCWOYKLTHVIEBL-UHFFFAOYSA-N
MW531.73 g/mol
LogP6.13
Rot. Bonds10

About ethyl 2-[[tert-butyl(dimethyl)silyl]oxy-cyano-pyridin-3-ylmethyl]-4-(4-hydroxyphenyl)-3-pyridin-3-ylbutanoate

ethyl 2-[[tert-butyl(dimethyl)silyl]oxy-cyano-pyridin-3-ylmethyl]-4-(4-hydroxyphenyl)-3-pyridin-3-ylbutanoate (PubChem CID 91604610) has the molecular formula C30H37N3O4Si and a molecular weight of 531.73 g/mol. Its IUPAC name is ethyl 2-[[tert-butyl(dimethyl)silyl]oxy-cyano-pyridin-3-ylmethyl]-4-(4-hydroxyphenyl)-3-pyridin-3-ylbutanoate.

Molecular Properties

Compound Nameethyl 2-[[tert-butyl(dimethyl)silyl]oxy-cyano-pyridin-3-ylmethyl]-4-(4-hydroxyphenyl)-3-pyridin-3-ylbutanoate
PubChem CID91604610
Molecular FormulaC30H37N3O4Si
Molecular Weight531.73 g/mol
Exact Mass531.26
IUPAC Nameethyl 2-[[tert-butyl(dimethyl)silyl]oxy-cyano-pyridin-3-ylmethyl]-4-(4-hydroxyphenyl)-3-pyridin-3-ylbutanoate
SMILESCCOC(=O)C(C(Cc1ccc(O)cc1)c1cccnc1)C(C#N)(O[Si](C)(C)C(C)(C)C)c1cccnc1
InChIInChI=1S/C30H37N3O4Si/c1-7-36-28(35)27(26(23-10-8-16-32-19-23)18-22-12-14-25(34)15-13-22)30(21-31,24-11-9-17-33-20-24)37-38(5,6)29(2,3)4/h8-17,19-20,26-27,34H,7,18H2,1-6H3
InChIKeyOCWOYKLTHVIEBL-UHFFFAOYSA-N
XLogP6.13
TPSA105.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.73
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[[tert-butyl(dimethyl)silyl]oxy-cyano-pyridin-3-ylmethyl]-4-(4-hydroxyphenyl)-3-pyridin-3-ylbutanoate with MolForge

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Related Compounds

ethyl 4-(4-hydroxyphenyl)-3-pyridin-3-ylbutanoate
CID 22496088
ethyl 4-[tert-butyl(dimethyl)silyl]oxy-4-cyano-2-methylidene-4-pyridin-3-ylbutanoate
CID 134850497
ethyl (2S)-2-cyano-2-pyridin-3-ylacetate
CID 86324961
diethyl 2-methyl-2-pyridin-3-ylpropanedioate
CID 57301531
4-O-tert-butyl 1-O-ethyl (3R)-3-methyl-2-pyridin-3-ylbutanedioate
CID 70336338
ethyl 3-methyl-4-(4-methylphenyl)-3-pyridin-3-ylbutanoate
CID 18624181
4-(4-hydroxyphenyl)-3-pyridin-3-ylbutanoic acid
CID 22496064
[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-pyridin-3-ylmethanol
CID 23302982
2-amino-3-(4-hydroxyphenyl)-N-[(1R)-1-pyridin-3-ylethyl]propanamide
CID 104905410
ethyl 3-amino-2-pyridin-3-ylpropanoate;dihydrochloride
CID 19697901
ethyl 3-pyridin-3-ylbutanoate
CID 12727116
tert-butyl 2-bromo-2-pyridin-3-ylacetate
CID 19746660

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[tert-butyl(dimethyl)silyl]oxy-cyano-pyridin-3-ylmethyl]-4-(4-hydroxyphenyl)-3-pyridin-3-ylbutanoate?
The IUPAC name of ethyl 2-[[tert-butyl(dimethyl)silyl]oxy-cyano-pyridin-3-ylmethyl]-4-(4-hydroxyphenyl)-3-pyridin-3-ylbutanoate (CID 91604610) is ethyl 2-[[tert-butyl(dimethyl)silyl]oxy-cyano-pyridin-3-ylmethyl]-4-(4-hydroxyphenyl)-3-pyridin-3-ylbutanoate.
What is the SMILES notation for ethyl 2-[[tert-butyl(dimethyl)silyl]oxy-cyano-pyridin-3-ylmethyl]-4-(4-hydroxyphenyl)-3-pyridin-3-ylbutanoate?
The canonical SMILES for ethyl 2-[[tert-butyl(dimethyl)silyl]oxy-cyano-pyridin-3-ylmethyl]-4-(4-hydroxyphenyl)-3-pyridin-3-ylbutanoate is CCOC(=O)C(C(Cc1ccc(O)cc1)c1cccnc1)C(C#N)(O[Si](C)(C)C(C)(C)C)c1cccnc1.
What is the InChIKey of ethyl 2-[[tert-butyl(dimethyl)silyl]oxy-cyano-pyridin-3-ylmethyl]-4-(4-hydroxyphenyl)-3-pyridin-3-ylbutanoate?
The InChIKey is OCWOYKLTHVIEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O4Si/c1-7-36-28(35)27(26(23-10-8-16-32-19-23)18-22-12-14-25(34)15-13-22)30(21-31,24-11-9-17-33-20-24)37-38(5,6)29(2,3)4/h8-17,19-20,26-27,34H,7,18H2,1-6H3.
What are the key properties of ethyl 2-[[tert-butyl(dimethyl)silyl]oxy-cyano-pyridin-3-ylmethyl]-4-(4-hydroxyphenyl)-3-pyridin-3-ylbutanoate?
ethyl 2-[[tert-butyl(dimethyl)silyl]oxy-cyano-pyridin-3-ylmethyl]-4-(4-hydroxyphenyl)-3-pyridin-3-ylbutanoate has a molecular weight of 531.73 g/mol, XLogP of 6.13, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[tert-butyl(dimethyl)silyl]oxy-cyano-pyridin-3-ylmethyl]-4-(4-hydroxyphenyl)-3-pyridin-3-ylbutanoate is sourced from PubChem (CID 91604610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).