ethyl 2-[2-(2-bromoethyl)-3,4,5-trimethoxyphenyl]-2-cyanoacetate

C16H20BrNO5 — CID 19887976

IUPACethyl 2-[2-(2-bromoethyl)-3,4,5-trimethoxyphenyl]-2-cyanoacetate
SMILESCCOC(=O)C(C#N)c1cc(OC)c(OC)c(OC)c1CCBr
InChIInChI=1S/C16H20BrNO5/c1-5-23-16(19)12(9-18)11-8-13(20-2)15(22-4)14(21-3)10(11)6-7-17/h8,12H,5-7H2,1-4H3
InChIKeyXPUKTYPSJRONKL-UHFFFAOYSA-N
MW386.24 g/mol
LogP2.82
Rot. Bonds8

About ethyl 2-[2-(2-bromoethyl)-3,4,5-trimethoxyphenyl]-2-cyanoacetate

ethyl 2-[2-(2-bromoethyl)-3,4,5-trimethoxyphenyl]-2-cyanoacetate (PubChem CID 19887976) has the molecular formula C16H20BrNO5 and a molecular weight of 386.24 g/mol. Its IUPAC name is ethyl 2-[2-(2-bromoethyl)-3,4,5-trimethoxyphenyl]-2-cyanoacetate.

Molecular Properties

Compound Nameethyl 2-[2-(2-bromoethyl)-3,4,5-trimethoxyphenyl]-2-cyanoacetate
PubChem CID19887976
Molecular FormulaC16H20BrNO5
Molecular Weight386.24 g/mol
Exact Mass385.05
IUPAC Nameethyl 2-[2-(2-bromoethyl)-3,4,5-trimethoxyphenyl]-2-cyanoacetate
SMILESCCOC(=O)C(C#N)c1cc(OC)c(OC)c(OC)c1CCBr
InChIInChI=1S/C16H20BrNO5/c1-5-23-16(19)12(9-18)11-8-13(20-2)15(22-4)14(21-3)10(11)6-7-17/h8,12H,5-7H2,1-4H3
InChIKeyXPUKTYPSJRONKL-UHFFFAOYSA-N
XLogP2.82
TPSA77.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.24
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2-bromoethyl)-3,4,5-trimethoxyphenyl]-2-cyanoacetate?
The IUPAC name of ethyl 2-[2-(2-bromoethyl)-3,4,5-trimethoxyphenyl]-2-cyanoacetate (CID 19887976) is ethyl 2-[2-(2-bromoethyl)-3,4,5-trimethoxyphenyl]-2-cyanoacetate.
What is the SMILES notation for ethyl 2-[2-(2-bromoethyl)-3,4,5-trimethoxyphenyl]-2-cyanoacetate?
The canonical SMILES for ethyl 2-[2-(2-bromoethyl)-3,4,5-trimethoxyphenyl]-2-cyanoacetate is CCOC(=O)C(C#N)c1cc(OC)c(OC)c(OC)c1CCBr.
What is the InChIKey of ethyl 2-[2-(2-bromoethyl)-3,4,5-trimethoxyphenyl]-2-cyanoacetate?
The InChIKey is XPUKTYPSJRONKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO5/c1-5-23-16(19)12(9-18)11-8-13(20-2)15(22-4)14(21-3)10(11)6-7-17/h8,12H,5-7H2,1-4H3.
What are the key properties of ethyl 2-[2-(2-bromoethyl)-3,4,5-trimethoxyphenyl]-2-cyanoacetate?
ethyl 2-[2-(2-bromoethyl)-3,4,5-trimethoxyphenyl]-2-cyanoacetate has a molecular weight of 386.24 g/mol, XLogP of 2.82, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2-bromoethyl)-3,4,5-trimethoxyphenyl]-2-cyanoacetate is sourced from PubChem (CID 19887976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).