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

C33H39NO5Si — CID 87064401

IUPACbenzyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-formyloxy-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)[Si](C)(C)OCC1CC(c2cccc(-c3ccccc3)c2)=C(OC=O)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C33H39NO5Si/c1-33(2,3)40(4,5)39-23-29-20-30(28-18-12-17-27(19-28)26-15-10-7-11-16-26)31(38-24-35)21-34(29)32(36)37-22-25-13-8-6-9-14-25/h6-19,24,29H,20-23H2,1-5H3
InChIKeyZGFJRYFQMICRHS-UHFFFAOYSA-N
MW557.76 g/mol
LogP7.67
Rot. Bonds9

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

benzyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-formyloxy-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 87064401) has the molecular formula C33H39NO5Si and a molecular weight of 557.76 g/mol. Its IUPAC name is benzyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-formyloxy-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-formyloxy-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID87064401
Molecular FormulaC33H39NO5Si
Molecular Weight557.76 g/mol
Exact Mass557.26
IUPAC Namebenzyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-formyloxy-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)[Si](C)(C)OCC1CC(c2cccc(-c3ccccc3)c2)=C(OC=O)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C33H39NO5Si/c1-33(2,3)40(4,5)39-23-29-20-30(28-18-12-17-27(19-28)26-15-10-7-11-16-26)31(38-24-35)21-34(29)32(36)37-22-25-13-8-6-9-14-25/h6-19,24,29H,20-23H2,1-5H3
InChIKeyZGFJRYFQMICRHS-UHFFFAOYSA-N
XLogP7.67
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.76
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-formyloxy-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of benzyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-formyloxy-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 87064401) is benzyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-formyloxy-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for benzyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-formyloxy-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for benzyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-formyloxy-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)[Si](C)(C)OCC1CC(c2cccc(-c3ccccc3)c2)=C(OC=O)CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-formyloxy-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is ZGFJRYFQMICRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39NO5Si/c1-33(2,3)40(4,5)39-23-29-20-30(28-18-12-17-27(19-28)26-15-10-7-11-16-26)31(38-24-35)21-34(29)32(36)37-22-25-13-8-6-9-14-25/h6-19,24,29H,20-23H2,1-5H3.
What are the key properties of benzyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-formyloxy-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
benzyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-formyloxy-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 557.76 g/mol, XLogP of 7.67, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-formyloxy-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 87064401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).