benzyl 5-(ethylperoxymethyl)-2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate

C35H45NO5Si — CID 87065338

About benzyl 5-(ethylperoxymethyl)-2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate

benzyl 5-(ethylperoxymethyl)-2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 87065338) has the molecular formula C35H45NO5Si and a molecular weight of 587.83 g/mol. Its IUPAC name is benzyl 5-(ethylperoxymethyl)-2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 5-(ethylperoxymethyl)-2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 87065338
• Molecular Formula: C35H45NO5Si
• Molecular Weight: 587.83 g/mol
• Exact Mass: 587.31
• IUPAC Name: benzyl 5-(ethylperoxymethyl)-2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: CCOOCC1=C(c2cccc(-c3ccccc3)c2)CC(CCC(C)(C)[Si](C)(C)O)N(C(=O)OCc2ccccc2)C1
• InChI: InChI=1S/C35H45NO5Si/c1-6-40-41-26-31-24-36(34(37)39-25-27-14-9-7-10-15-27)32(20-21-35(2,3)42(4,5)38)23-33(31)30-19-13-18-29(22-30)28-16-11-8-12-17-28/h7-19,22,32,38H,6,20-21,23-26H2,1-5H3
• InChIKey: FGUKUKNSEWHVTO-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 68.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.83
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 5-(ethylperoxymethyl)-2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of benzyl 5-(ethylperoxymethyl)-2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 87065338) is benzyl 5-(ethylperoxymethyl)-2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for benzyl 5-(ethylperoxymethyl)-2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for benzyl 5-(ethylperoxymethyl)-2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate is CCOOCC1=C(c2cccc(-c3ccccc3)c2)CC(CCC(C)(C)[Si](C)(C)O)N(C(=O)OCc2ccccc2)C1.

What is the InChIKey of benzyl 5-(ethylperoxymethyl)-2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is FGUKUKNSEWHVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45NO5Si/c1-6-40-41-26-31-24-36(34(37)39-25-27-14-9-7-10-15-27)32(20-21-35(2,3)42(4,5)38)23-33(31)30-19-13-18-29(22-30)28-16-11-8-12-17-28/h7-19,22,32,38H,6,20-21,23-26H2,1-5H3.

What are the key properties of benzyl 5-(ethylperoxymethyl)-2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?

benzyl 5-(ethylperoxymethyl)-2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 587.83 g/mol, XLogP of 8.24, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 5-(ethylperoxymethyl)-2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 87065338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).