diethyl 2-bromo-2-[(2-bromophenyl)methyl]propanedioate

C14H16Br2O4 — CID 175600018

IUPACdiethyl 2-bromo-2-[(2-bromophenyl)methyl]propanedioate
SMILESCCOC(=O)C(Br)(Cc1ccccc1Br)C(=O)OCC
InChIInChI=1S/C14H16Br2O4/c1-3-19-12(17)14(16,13(18)20-4-2)9-10-7-5-6-8-11(10)15/h5-8H,3-4,9H2,1-2H3
InChIKeyDARIQUMTPPOELL-UHFFFAOYSA-N
MW408.09 g/mol
LogP3.25
Rot. Bonds6

About diethyl 2-bromo-2-[(2-bromophenyl)methyl]propanedioate

diethyl 2-bromo-2-[(2-bromophenyl)methyl]propanedioate (PubChem CID 175600018) has the molecular formula C14H16Br2O4 and a molecular weight of 408.09 g/mol. Its IUPAC name is diethyl 2-bromo-2-[(2-bromophenyl)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-bromo-2-[(2-bromophenyl)methyl]propanedioate
PubChem CID175600018
Molecular FormulaC14H16Br2O4
Molecular Weight408.09 g/mol
Exact Mass405.94
IUPAC Namediethyl 2-bromo-2-[(2-bromophenyl)methyl]propanedioate
SMILESCCOC(=O)C(Br)(Cc1ccccc1Br)C(=O)OCC
InChIInChI=1S/C14H16Br2O4/c1-3-19-12(17)14(16,13(18)20-4-2)9-10-7-5-6-8-11(10)15/h5-8H,3-4,9H2,1-2H3
InChIKeyDARIQUMTPPOELL-UHFFFAOYSA-N
XLogP3.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.09
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-bromophenyl)methyl]-2-ethoxycarbonylpentanoic acid
CID 103974175
diethyl 2-[(2-bromophenyl)methyl]-2-(3-trimethylsilylprop-2-ynyl)propanedioate
CID 14713451
ethyl 2-amino-3-(2-bromophenyl)propanoate
CID 3302448
2-amino-3-(2-bromophenyl)-2-methylpropanoic acid
CID 53401931
diethyl 2-bromo-2-[(3,5-dimethylphenyl)methyl]propanedioate
CID 175600012
diethyl 2-[[2-[2,2-bis(ethoxycarbonyl)pentyl]phenyl]methyl]-2-propylpropanedioate
CID 95932035
ethyl 3-(2-bromophenyl)-3-hydroxy-2,2-dimethylbutanoate
CID 62396991
tetraethyl 1,3-dibromopropane-1,1,3,3-tetracarboxylate
CID 14932665
ethyl 3-(2-bromophenyl)-3-hydroxy-2,2-dimethylpropanoate
CID 62397796
ethyl 5-(2-bromophenyl)-3-oxopentanoate
CID 66856925
diethyl (4R,5R)-2-[(2-bromophenyl)methyl]-1,3-dioxolane-4,5-dicarboxylate
CID 10691594
ethyl 4-[(2-bromophenyl)methyl]piperazine-1-carboxylate
CID 782501

Frequently Asked Questions

What is the IUPAC name of diethyl 2-bromo-2-[(2-bromophenyl)methyl]propanedioate?
The IUPAC name of diethyl 2-bromo-2-[(2-bromophenyl)methyl]propanedioate (CID 175600018) is diethyl 2-bromo-2-[(2-bromophenyl)methyl]propanedioate.
What is the SMILES notation for diethyl 2-bromo-2-[(2-bromophenyl)methyl]propanedioate?
The canonical SMILES for diethyl 2-bromo-2-[(2-bromophenyl)methyl]propanedioate is CCOC(=O)C(Br)(Cc1ccccc1Br)C(=O)OCC.
What is the InChIKey of diethyl 2-bromo-2-[(2-bromophenyl)methyl]propanedioate?
The InChIKey is DARIQUMTPPOELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Br2O4/c1-3-19-12(17)14(16,13(18)20-4-2)9-10-7-5-6-8-11(10)15/h5-8H,3-4,9H2,1-2H3.
What are the key properties of diethyl 2-bromo-2-[(2-bromophenyl)methyl]propanedioate?
diethyl 2-bromo-2-[(2-bromophenyl)methyl]propanedioate has a molecular weight of 408.09 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-bromo-2-[(2-bromophenyl)methyl]propanedioate is sourced from PubChem (CID 175600018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).