diethyl 2-(4-bromophenyl)propanedioate

C13H15BrO4 — CID 10519382

IUPACdiethyl 2-(4-bromophenyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1ccc(Br)cc1
InChIInChI=1S/C13H15BrO4/c1-3-17-12(15)11(13(16)18-4-2)9-5-7-10(14)8-6-9/h5-8,11H,3-4H2,1-2H3
InChIKeyNEEVEYWBDFTMKS-UHFFFAOYSA-N
MW315.16 g/mol
LogP2.66
Rot. Bonds5

About diethyl 2-(4-bromophenyl)propanedioate

diethyl 2-(4-bromophenyl)propanedioate (PubChem CID 10519382) has the molecular formula C13H15BrO4 and a molecular weight of 315.16 g/mol. Its IUPAC name is diethyl 2-(4-bromophenyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(4-bromophenyl)propanedioate
PubChem CID10519382
Molecular FormulaC13H15BrO4
Molecular Weight315.16 g/mol
Exact Mass314.02
IUPAC Namediethyl 2-(4-bromophenyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1ccc(Br)cc1
InChIInChI=1S/C13H15BrO4/c1-3-17-12(15)11(13(16)18-4-2)9-5-7-10(14)8-6-9/h5-8,11H,3-4H2,1-2H3
InChIKeyNEEVEYWBDFTMKS-UHFFFAOYSA-N
XLogP2.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 52.66
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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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(4-bromophenyl)propanedioate?
The IUPAC name of diethyl 2-(4-bromophenyl)propanedioate (CID 10519382) is diethyl 2-(4-bromophenyl)propanedioate.
What is the SMILES notation for diethyl 2-(4-bromophenyl)propanedioate?
The canonical SMILES for diethyl 2-(4-bromophenyl)propanedioate is CCOC(=O)C(C(=O)OCC)c1ccc(Br)cc1.
What is the InChIKey of diethyl 2-(4-bromophenyl)propanedioate?
The InChIKey is NEEVEYWBDFTMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO4/c1-3-17-12(15)11(13(16)18-4-2)9-5-7-10(14)8-6-9/h5-8,11H,3-4H2,1-2H3.
What are the key properties of diethyl 2-(4-bromophenyl)propanedioate?
diethyl 2-(4-bromophenyl)propanedioate has a molecular weight of 315.16 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(4-bromophenyl)propanedioate is sourced from PubChem (CID 10519382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).