ethyl 6-[tert-butyl(dimethyl)silyl]oxy-4-cyano-4-(3,4-dichlorophenyl)hexanoate

C21H31Cl2NO3Si — CID 18464536

IUPACethyl 6-[tert-butyl(dimethyl)silyl]oxy-4-cyano-4-(3,4-dichlorophenyl)hexanoate
SMILESCCOC(=O)CCC(C#N)(CCO[Si](C)(C)C(C)(C)C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H31Cl2NO3Si/c1-7-26-19(25)10-11-21(15-24,16-8-9-17(22)18(23)14-16)12-13-27-28(5,6)20(2,3)4/h8-9,14H,7,10-13H2,1-6H3
InChIKeyDEQOAXHEZGHPRD-UHFFFAOYSA-N
MW444.48 g/mol
LogP6.51
Rot. Bonds9

About ethyl 6-[tert-butyl(dimethyl)silyl]oxy-4-cyano-4-(3,4-dichlorophenyl)hexanoate

ethyl 6-[tert-butyl(dimethyl)silyl]oxy-4-cyano-4-(3,4-dichlorophenyl)hexanoate (PubChem CID 18464536) has the molecular formula C21H31Cl2NO3Si and a molecular weight of 444.48 g/mol. Its IUPAC name is ethyl 6-[tert-butyl(dimethyl)silyl]oxy-4-cyano-4-(3,4-dichlorophenyl)hexanoate.

Molecular Properties

Compound Nameethyl 6-[tert-butyl(dimethyl)silyl]oxy-4-cyano-4-(3,4-dichlorophenyl)hexanoate
PubChem CID18464536
Molecular FormulaC21H31Cl2NO3Si
Molecular Weight444.48 g/mol
Exact Mass443.15
IUPAC Nameethyl 6-[tert-butyl(dimethyl)silyl]oxy-4-cyano-4-(3,4-dichlorophenyl)hexanoate
SMILESCCOC(=O)CCC(C#N)(CCO[Si](C)(C)C(C)(C)C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H31Cl2NO3Si/c1-7-26-19(25)10-11-21(15-24,16-8-9-17(22)18(23)14-16)12-13-27-28(5,6)20(2,3)4/h8-9,14H,7,10-13H2,1-6H3
InChIKeyDEQOAXHEZGHPRD-UHFFFAOYSA-N
XLogP6.51
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.48
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[tert-butyl(dimethyl)silyl]oxy-4-cyano-4-(3,4-dichlorophenyl)hexanoate?
The IUPAC name of ethyl 6-[tert-butyl(dimethyl)silyl]oxy-4-cyano-4-(3,4-dichlorophenyl)hexanoate (CID 18464536) is ethyl 6-[tert-butyl(dimethyl)silyl]oxy-4-cyano-4-(3,4-dichlorophenyl)hexanoate.
What is the SMILES notation for ethyl 6-[tert-butyl(dimethyl)silyl]oxy-4-cyano-4-(3,4-dichlorophenyl)hexanoate?
The canonical SMILES for ethyl 6-[tert-butyl(dimethyl)silyl]oxy-4-cyano-4-(3,4-dichlorophenyl)hexanoate is CCOC(=O)CCC(C#N)(CCO[Si](C)(C)C(C)(C)C)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of ethyl 6-[tert-butyl(dimethyl)silyl]oxy-4-cyano-4-(3,4-dichlorophenyl)hexanoate?
The InChIKey is DEQOAXHEZGHPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31Cl2NO3Si/c1-7-26-19(25)10-11-21(15-24,16-8-9-17(22)18(23)14-16)12-13-27-28(5,6)20(2,3)4/h8-9,14H,7,10-13H2,1-6H3.
What are the key properties of ethyl 6-[tert-butyl(dimethyl)silyl]oxy-4-cyano-4-(3,4-dichlorophenyl)hexanoate?
ethyl 6-[tert-butyl(dimethyl)silyl]oxy-4-cyano-4-(3,4-dichlorophenyl)hexanoate has a molecular weight of 444.48 g/mol, XLogP of 6.51, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[tert-butyl(dimethyl)silyl]oxy-4-cyano-4-(3,4-dichlorophenyl)hexanoate is sourced from PubChem (CID 18464536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).