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

C₃₅H₄₃NO₅Si — CID 66593721

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

1-O-benzyl 5-O-ethyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (PubChem CID 66593721) has the molecular formula C₃₅H₄₃NO₅Si and a molecular weight of 585.82 g/mol. Its IUPAC name is 1-O-benzyl 5-O-ethyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-benzyl 5-O-ethyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
• PubChem CID: 66593721
• Molecular Formula: C₃₅H₄₃NO₅Si
• Molecular Weight: 585.82 g/mol
• Exact Mass: 585.29
• IUPAC Name: 1-O-benzyl 5-O-ethyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
• SMILES: CCOC(=O)C1=C(c2cccc(-c3ccccc3)c2)CCN(C(=O)OCc2ccccc2)C1CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C35H43NO5Si/c1-7-39-33(37)32-30(29-20-14-19-28(23-29)27-17-12-9-13-18-27)21-22-36(31(32)25-41-42(5,6)35(2,3)4)34(38)40-24-26-15-10-8-11-16-26/h8-20,23,31H,7,21-22,24-25H2,1-6H3
• InChIKey: GDQXAIITLYHVQS-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.82
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 5-O-ethyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?

The IUPAC name of 1-O-benzyl 5-O-ethyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (CID 66593721) is 1-O-benzyl 5-O-ethyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.

What is the SMILES notation for 1-O-benzyl 5-O-ethyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?

The canonical SMILES for 1-O-benzyl 5-O-ethyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is CCOC(=O)C1=C(c2cccc(-c3ccccc3)c2)CCN(C(=O)OCc2ccccc2)C1CO[Si](C)(C)C(C)(C)C.

What is the InChIKey of 1-O-benzyl 5-O-ethyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?

The InChIKey is GDQXAIITLYHVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43NO5Si/c1-7-39-33(37)32-30(29-20-14-19-28(23-29)27-17-12-9-13-18-27)21-22-36(31(32)25-41-42(5,6)35(2,3)4)34(38)40-24-26-15-10-8-11-16-26/h8-20,23,31H,7,21-22,24-25H2,1-6H3.

What are the key properties of 1-O-benzyl 5-O-ethyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?

1-O-benzyl 5-O-ethyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate has a molecular weight of 585.82 g/mol, XLogP of 8.10, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-benzyl 5-O-ethyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is sourced from PubChem (CID 66593721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 66593721 — identifiers, structure, computed properties (public domain)

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