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

C37H46ClNO7Si — CID 66589849

IUPAC1-O-benzyl 5-O-ethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[4-[2-(2-chlorophenoxy)ethoxy]phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
SMILESCCOC(=O)C1=C(c2ccc(OCCOc3ccccc3Cl)cc2)CC(CO[Si](C)(C)C(C)(C)C)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C37H46ClNO7Si/c1-7-42-35(40)32-24-39(36(41)45-25-27-13-9-8-10-14-27)29(26-46-47(5,6)37(2,3)4)23-31(32)28-17-19-30(20-18-28)43-21-22-44-34-16-12-11-15-33(34)38/h8-20,29H,7,21-26H2,1-6H3
InChIKeyQEULOYPGNAYSHR-UHFFFAOYSA-N
MW680.31 g/mol
LogP8.55
Rot. Bonds13

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

1-O-benzyl 5-O-ethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[4-[2-(2-chlorophenoxy)ethoxy]phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (PubChem CID 66589849) has the molecular formula C37H46ClNO7Si and a molecular weight of 680.31 g/mol. Its IUPAC name is 1-O-benzyl 5-O-ethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[4-[2-(2-chlorophenoxy)ethoxy]phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 5-O-ethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[4-[2-(2-chlorophenoxy)ethoxy]phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
PubChem CID66589849
Molecular FormulaC37H46ClNO7Si
Molecular Weight680.31 g/mol
Exact Mass679.27
IUPAC Name1-O-benzyl 5-O-ethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[4-[2-(2-chlorophenoxy)ethoxy]phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
SMILESCCOC(=O)C1=C(c2ccc(OCCOc3ccccc3Cl)cc2)CC(CO[Si](C)(C)C(C)(C)C)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C37H46ClNO7Si/c1-7-42-35(40)32-24-39(36(41)45-25-27-13-9-8-10-14-27)29(26-46-47(5,6)37(2,3)4)23-31(32)28-17-19-30(20-18-28)43-21-22-44-34-16-12-11-15-33(34)38/h8-20,29H,7,21-26H2,1-6H3
InChIKeyQEULOYPGNAYSHR-UHFFFAOYSA-N
XLogP8.55
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.31
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-O-benzyl 5-O-ethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[4-[2-(2-chlorophenoxy)ethoxy]phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 5-O-ethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[4-[2-(2-chlorophenoxy)ethoxy]phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The IUPAC name of 1-O-benzyl 5-O-ethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[4-[2-(2-chlorophenoxy)ethoxy]phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (CID 66589849) is 1-O-benzyl 5-O-ethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[4-[2-(2-chlorophenoxy)ethoxy]phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 5-O-ethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[4-[2-(2-chlorophenoxy)ethoxy]phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The canonical SMILES for 1-O-benzyl 5-O-ethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[4-[2-(2-chlorophenoxy)ethoxy]phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is CCOC(=O)C1=C(c2ccc(OCCOc3ccccc3Cl)cc2)CC(CO[Si](C)(C)C(C)(C)C)N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of 1-O-benzyl 5-O-ethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[4-[2-(2-chlorophenoxy)ethoxy]phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The InChIKey is QEULOYPGNAYSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46ClNO7Si/c1-7-42-35(40)32-24-39(36(41)45-25-27-13-9-8-10-14-27)29(26-46-47(5,6)37(2,3)4)23-31(32)28-17-19-30(20-18-28)43-21-22-44-34-16-12-11-15-33(34)38/h8-20,29H,7,21-26H2,1-6H3.
What are the key properties of 1-O-benzyl 5-O-ethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[4-[2-(2-chlorophenoxy)ethoxy]phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
1-O-benzyl 5-O-ethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[4-[2-(2-chlorophenoxy)ethoxy]phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate has a molecular weight of 680.31 g/mol, XLogP of 8.55, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 5-O-ethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[4-[2-(2-chlorophenoxy)ethoxy]phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is sourced from PubChem (CID 66589849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).