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

C37H47Cl2NO7Si — CID 88587904

IUPACbenzyl 4-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-3-(ethylperoxymethyl)-6-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCOOCC1CN(C(=O)OCc2ccccc2)C(CCC(C)(C)[Si](C)(C)O)C=C1c1ccc(OCCOc2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C37H47Cl2NO7Si/c1-6-46-47-26-29-24-40(36(41)45-25-27-11-8-7-9-12-27)30(19-20-37(2,3)48(4,5)42)23-32(29)28-15-17-31(18-16-28)43-21-22-44-35-33(38)13-10-14-34(35)39/h7-18,23,29-30,42H,6,19-22,24-26H2,1-5H3
InChIKeyHNEQWLWTLGUDHT-UHFFFAOYSA-N
MW716.78 g/mol
LogP9.20
Rot. Bonds16

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

benzyl 4-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-3-(ethylperoxymethyl)-6-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 88587904) has the molecular formula C37H47Cl2NO7Si and a molecular weight of 716.78 g/mol. Its IUPAC name is benzyl 4-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-3-(ethylperoxymethyl)-6-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-3-(ethylperoxymethyl)-6-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID88587904
Molecular FormulaC37H47Cl2NO7Si
Molecular Weight716.78 g/mol
Exact Mass715.25
IUPAC Namebenzyl 4-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-3-(ethylperoxymethyl)-6-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCOOCC1CN(C(=O)OCc2ccccc2)C(CCC(C)(C)[Si](C)(C)O)C=C1c1ccc(OCCOc2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C37H47Cl2NO7Si/c1-6-46-47-26-29-24-40(36(41)45-25-27-11-8-7-9-12-27)30(19-20-37(2,3)48(4,5)42)23-32(29)28-15-17-31(18-16-28)43-21-22-44-35-33(38)13-10-14-34(35)39/h7-18,23,29-30,42H,6,19-22,24-26H2,1-5H3
InChIKeyHNEQWLWTLGUDHT-UHFFFAOYSA-N
XLogP9.20
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.78
LogP ≤ 59.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-3-(ethylperoxymethyl)-6-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of benzyl 4-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-3-(ethylperoxymethyl)-6-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 88587904) is benzyl 4-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-3-(ethylperoxymethyl)-6-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for benzyl 4-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-3-(ethylperoxymethyl)-6-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for benzyl 4-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-3-(ethylperoxymethyl)-6-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CCOOCC1CN(C(=O)OCc2ccccc2)C(CCC(C)(C)[Si](C)(C)O)C=C1c1ccc(OCCOc2c(Cl)cccc2Cl)cc1.
What is the InChIKey of benzyl 4-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-3-(ethylperoxymethyl)-6-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is HNEQWLWTLGUDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47Cl2NO7Si/c1-6-46-47-26-29-24-40(36(41)45-25-27-11-8-7-9-12-27)30(19-20-37(2,3)48(4,5)42)23-32(29)28-15-17-31(18-16-28)43-21-22-44-35-33(38)13-10-14-34(35)39/h7-18,23,29-30,42H,6,19-22,24-26H2,1-5H3.
What are the key properties of benzyl 4-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-3-(ethylperoxymethyl)-6-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
benzyl 4-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-3-(ethylperoxymethyl)-6-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 716.78 g/mol, XLogP of 9.20, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-3-(ethylperoxymethyl)-6-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 88587904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).