diethyl 2-[(2-bromophenyl)methyl]-2-(3-trimethylsilylprop-2-ynyl)propanedioate

C20H27BrO4Si — CID 14713451

IUPACdiethyl 2-[(2-bromophenyl)methyl]-2-(3-trimethylsilylprop-2-ynyl)propanedioate
SMILESCCOC(=O)C(CC#C[Si](C)(C)C)(Cc1ccccc1Br)C(=O)OCC
InChIInChI=1S/C20H27BrO4Si/c1-6-24-18(22)20(19(23)25-7-2,13-10-14-26(3,4)5)15-16-11-8-9-12-17(16)21/h8-9,11-12H,6-7,13,15H2,1-5H3
InChIKeyRJYIGHGLTJQFGG-UHFFFAOYSA-N
MW439.42 g/mol
LogP4.38
Rot. Bonds7

About diethyl 2-[(2-bromophenyl)methyl]-2-(3-trimethylsilylprop-2-ynyl)propanedioate

diethyl 2-[(2-bromophenyl)methyl]-2-(3-trimethylsilylprop-2-ynyl)propanedioate (PubChem CID 14713451) has the molecular formula C20H27BrO4Si and a molecular weight of 439.42 g/mol. Its IUPAC name is diethyl 2-[(2-bromophenyl)methyl]-2-(3-trimethylsilylprop-2-ynyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2-bromophenyl)methyl]-2-(3-trimethylsilylprop-2-ynyl)propanedioate
PubChem CID14713451
Molecular FormulaC20H27BrO4Si
Molecular Weight439.42 g/mol
Exact Mass438.09
IUPAC Namediethyl 2-[(2-bromophenyl)methyl]-2-(3-trimethylsilylprop-2-ynyl)propanedioate
SMILESCCOC(=O)C(CC#C[Si](C)(C)C)(Cc1ccccc1Br)C(=O)OCC
InChIInChI=1S/C20H27BrO4Si/c1-6-24-18(22)20(19(23)25-7-2,13-10-14-26(3,4)5)15-16-11-8-9-12-17(16)21/h8-9,11-12H,6-7,13,15H2,1-5H3
InChIKeyRJYIGHGLTJQFGG-UHFFFAOYSA-N
XLogP4.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze diethyl 2-[(2-bromophenyl)methyl]-2-(3-trimethylsilylprop-2-ynyl)propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl 2-bromo-2-[(2-bromophenyl)methyl]propanedioate
CID 175600018
diethyl 2-phenacyl-2-(3-trimethylsilylprop-2-ynyl)propanedioate
CID 102193464
2-[(2-bromophenyl)methyl]-2-ethoxycarbonylpentanoic acid
CID 103974175
diethyl 2-[[2-[2,2-bis(ethoxycarbonyl)pentyl]phenyl]methyl]-2-propylpropanedioate
CID 95932035
diethyl 2-(cyanomethyl)-2-(naphthalen-1-ylmethyl)propanedioate
CID 54438257
4-(2-bromophenyl)but-1-ynyl-trimethylsilane
CID 10850388
diethyl 2-[[2-[2,2-bis(ethoxycarbonyl)tetradecyl]phenyl]methyl]-2-dodecylpropanedioate
CID 140913623
5-(2-bromophenyl)pent-1-ynyl-trimethylsilane
CID 10637612
2-ethoxycarbonyl-2-ethyl-5-phenylpent-4-ynoic acid
CID 103974517
ethyl 2-amino-3-(2-bromophenyl)propanoate
CID 3302448
2,2-dibenzyl-3-ethoxy-3-oxopropanoic acid
CID 14551025
2-amino-3-(2-bromophenyl)-2-methylpropanoic acid
CID 53401931

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2-bromophenyl)methyl]-2-(3-trimethylsilylprop-2-ynyl)propanedioate?
The IUPAC name of diethyl 2-[(2-bromophenyl)methyl]-2-(3-trimethylsilylprop-2-ynyl)propanedioate (CID 14713451) is diethyl 2-[(2-bromophenyl)methyl]-2-(3-trimethylsilylprop-2-ynyl)propanedioate.
What is the SMILES notation for diethyl 2-[(2-bromophenyl)methyl]-2-(3-trimethylsilylprop-2-ynyl)propanedioate?
The canonical SMILES for diethyl 2-[(2-bromophenyl)methyl]-2-(3-trimethylsilylprop-2-ynyl)propanedioate is CCOC(=O)C(CC#C[Si](C)(C)C)(Cc1ccccc1Br)C(=O)OCC.
What is the InChIKey of diethyl 2-[(2-bromophenyl)methyl]-2-(3-trimethylsilylprop-2-ynyl)propanedioate?
The InChIKey is RJYIGHGLTJQFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrO4Si/c1-6-24-18(22)20(19(23)25-7-2,13-10-14-26(3,4)5)15-16-11-8-9-12-17(16)21/h8-9,11-12H,6-7,13,15H2,1-5H3.
What are the key properties of diethyl 2-[(2-bromophenyl)methyl]-2-(3-trimethylsilylprop-2-ynyl)propanedioate?
diethyl 2-[(2-bromophenyl)methyl]-2-(3-trimethylsilylprop-2-ynyl)propanedioate has a molecular weight of 439.42 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2-bromophenyl)methyl]-2-(3-trimethylsilylprop-2-ynyl)propanedioate is sourced from PubChem (CID 14713451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).