diethyl 2-[(4-bromophenyl)methyl]propanedioate

C14H17BrO4 — CID 10860456

IUPACdiethyl 2-[(4-bromophenyl)methyl]propanedioate
SMILESCCOC(=O)C(Cc1ccc(Br)cc1)C(=O)OCC
InChIInChI=1S/C14H17BrO4/c1-3-18-13(16)12(14(17)19-4-2)9-10-5-7-11(15)8-6-10/h5-8,12H,3-4,9H2,1-2H3
InChIKeyXUINVWBCZQIJHR-UHFFFAOYSA-N
MW329.19 g/mol
LogP2.73
Rot. Bonds6

About diethyl 2-[(4-bromophenyl)methyl]propanedioate

diethyl 2-[(4-bromophenyl)methyl]propanedioate (PubChem CID 10860456) has the molecular formula C14H17BrO4 and a molecular weight of 329.19 g/mol. Its IUPAC name is diethyl 2-[(4-bromophenyl)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(4-bromophenyl)methyl]propanedioate
PubChem CID10860456
Molecular FormulaC14H17BrO4
Molecular Weight329.19 g/mol
Exact Mass328.03
IUPAC Namediethyl 2-[(4-bromophenyl)methyl]propanedioate
SMILESCCOC(=O)C(Cc1ccc(Br)cc1)C(=O)OCC
InChIInChI=1S/C14H17BrO4/c1-3-18-13(16)12(14(17)19-4-2)9-10-5-7-11(15)8-6-10/h5-8,12H,3-4,9H2,1-2H3
InChIKeyXUINVWBCZQIJHR-UHFFFAOYSA-N
XLogP2.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-3-(4-bromophenyl)-2-methylpropanoate
CID 129395857
1-O-[(4-bromophenyl)methyl] 3-O-ethyl 2-ethylpropanedioate
CID 174418589
diethyl 2-[(4-tert-butylphenyl)methyl]propanedioate
CID 15767037
ethyl (3R)-3-amino-4-(4-bromophenyl)butanoate
CID 59607859
ethyl (4R)-4-amino-5-(4-bromophenyl)-2-hydroxypentanoate
CID 126659714
ethyl (2S)-2-[(4-methylphenyl)methyl]-3-oxobutanoate
CID 30469853
potassium;2-[(4-bromophenyl)methyl]propanedioic acid;dimethyl 2-[(4-bromophenyl)methyl]propanedioate;hydroxide
CID 158415250
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
ethyl 3-amino-2-[(4-hydroxyphenyl)methyl]-3-oxopropanoate
CID 121013946
diethyl 2-[(4-cyanatophenyl)methyl]propanedioate
CID 71321170
2-benzyl-3-ethoxy-3-oxopropanoic acid;ethane
CID 91542343
diethyl 2-[1-(4-bromophenyl)-2-methylpropan-2-yl]propanedioate
CID 15711983

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(4-bromophenyl)methyl]propanedioate?
The IUPAC name of diethyl 2-[(4-bromophenyl)methyl]propanedioate (CID 10860456) is diethyl 2-[(4-bromophenyl)methyl]propanedioate.
What is the SMILES notation for diethyl 2-[(4-bromophenyl)methyl]propanedioate?
The canonical SMILES for diethyl 2-[(4-bromophenyl)methyl]propanedioate is CCOC(=O)C(Cc1ccc(Br)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(4-bromophenyl)methyl]propanedioate?
The InChIKey is XUINVWBCZQIJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO4/c1-3-18-13(16)12(14(17)19-4-2)9-10-5-7-11(15)8-6-10/h5-8,12H,3-4,9H2,1-2H3.
What are the key properties of diethyl 2-[(4-bromophenyl)methyl]propanedioate?
diethyl 2-[(4-bromophenyl)methyl]propanedioate has a molecular weight of 329.19 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(4-bromophenyl)methyl]propanedioate is sourced from PubChem (CID 10860456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).