benzyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethyl-4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate

C28H39NO4Si — CID 66593667

IUPACbenzyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethyl-4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCC1=C(c2ccc(O)cc2)CC(CO[Si](C)(C)C(C)(C)C)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C28H39NO4Si/c1-7-22-18-29(27(31)32-19-21-11-9-8-10-12-21)24(20-33-34(5,6)28(2,3)4)17-26(22)23-13-15-25(30)16-14-23/h8-16,24,30H,7,17-20H2,1-6H3
InChIKeyJRIJXZKFKXNTJA-UHFFFAOYSA-N
MW481.71 g/mol
LogP6.99
Rot. Bonds7

About benzyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethyl-4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate

benzyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethyl-4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 66593667) has the molecular formula C28H39NO4Si and a molecular weight of 481.71 g/mol. Its IUPAC name is benzyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethyl-4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethyl-4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID66593667
Molecular FormulaC28H39NO4Si
Molecular Weight481.71 g/mol
Exact Mass481.26
IUPAC Namebenzyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethyl-4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCC1=C(c2ccc(O)cc2)CC(CO[Si](C)(C)C(C)(C)C)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C28H39NO4Si/c1-7-22-18-29(27(31)32-19-21-11-9-8-10-12-21)24(20-33-34(5,6)28(2,3)4)17-26(22)23-13-15-25(30)16-14-23/h8-16,24,30H,7,17-20H2,1-6H3
InChIKeyJRIJXZKFKXNTJA-UHFFFAOYSA-N
XLogP6.99
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.71
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethyl-4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of benzyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethyl-4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 66593667) is benzyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethyl-4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for benzyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethyl-4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for benzyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethyl-4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate is CCC1=C(c2ccc(O)cc2)CC(CO[Si](C)(C)C(C)(C)C)N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethyl-4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is JRIJXZKFKXNTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39NO4Si/c1-7-22-18-29(27(31)32-19-21-11-9-8-10-12-21)24(20-33-34(5,6)28(2,3)4)17-26(22)23-13-15-25(30)16-14-23/h8-16,24,30H,7,17-20H2,1-6H3.
What are the key properties of benzyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethyl-4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
benzyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethyl-4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 481.71 g/mol, XLogP of 6.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethyl-4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 66593667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).