ethyl 4-(4-bromophenyl)-4-oxobutanoate

C12H13BrO3 — CID 603904

IUPACethyl 4-(4-bromophenyl)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H13BrO3/c1-2-16-12(15)8-7-11(14)9-3-5-10(13)6-4-9/h3-6H,2,7-8H2,1H3
InChIKeyVKPICHZTXSNYMN-UHFFFAOYSA-N
MW285.14 g/mol
LogP2.98
Rot. Bonds5

About ethyl 4-(4-bromophenyl)-4-oxobutanoate

ethyl 4-(4-bromophenyl)-4-oxobutanoate (PubChem CID 603904) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is ethyl 4-(4-bromophenyl)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(4-bromophenyl)-4-oxobutanoate
PubChem CID603904
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Nameethyl 4-(4-bromophenyl)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H13BrO3/c1-2-16-12(15)8-7-11(14)9-3-5-10(13)6-4-9/h3-6H,2,7-8H2,1H3
InChIKeyVKPICHZTXSNYMN-UHFFFAOYSA-N
XLogP2.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-bromophenyl)-4-oxobutanoate?
The IUPAC name of ethyl 4-(4-bromophenyl)-4-oxobutanoate (CID 603904) is ethyl 4-(4-bromophenyl)-4-oxobutanoate.
What is the SMILES notation for ethyl 4-(4-bromophenyl)-4-oxobutanoate?
The canonical SMILES for ethyl 4-(4-bromophenyl)-4-oxobutanoate is CCOC(=O)CCC(=O)c1ccc(Br)cc1.
What is the InChIKey of ethyl 4-(4-bromophenyl)-4-oxobutanoate?
The InChIKey is VKPICHZTXSNYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO3/c1-2-16-12(15)8-7-11(14)9-3-5-10(13)6-4-9/h3-6H,2,7-8H2,1H3.
What are the key properties of ethyl 4-(4-bromophenyl)-4-oxobutanoate?
ethyl 4-(4-bromophenyl)-4-oxobutanoate has a molecular weight of 285.14 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-bromophenyl)-4-oxobutanoate is sourced from PubChem (CID 603904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).