ethyl 4-(4-bromophenyl)-2-formyl-3-oxobutanoate

C13H13BrO4 — CID 10805112

IUPACethyl 4-(4-bromophenyl)-2-formyl-3-oxobutanoate
SMILESCCOC(=O)C(C=O)C(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C13H13BrO4/c1-2-18-13(17)11(8-15)12(16)7-9-3-5-10(14)6-4-9/h3-6,8,11H,2,7H2,1H3
InChIKeyUZQHAQBKQMXUTE-UHFFFAOYSA-N
MW313.15 g/mol
LogP1.94
Rot. Bonds6

About ethyl 4-(4-bromophenyl)-2-formyl-3-oxobutanoate

ethyl 4-(4-bromophenyl)-2-formyl-3-oxobutanoate (PubChem CID 10805112) has the molecular formula C13H13BrO4 and a molecular weight of 313.15 g/mol. Its IUPAC name is ethyl 4-(4-bromophenyl)-2-formyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(4-bromophenyl)-2-formyl-3-oxobutanoate
PubChem CID10805112
Molecular FormulaC13H13BrO4
Molecular Weight313.15 g/mol
Exact Mass312.00
IUPAC Nameethyl 4-(4-bromophenyl)-2-formyl-3-oxobutanoate
SMILESCCOC(=O)C(C=O)C(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C13H13BrO4/c1-2-18-13(17)11(8-15)12(16)7-9-3-5-10(14)6-4-9/h3-6,8,11H,2,7H2,1H3
InChIKeyUZQHAQBKQMXUTE-UHFFFAOYSA-N
XLogP1.94
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-bromophenyl)-2-formyl-3-oxobutanoate?
The IUPAC name of ethyl 4-(4-bromophenyl)-2-formyl-3-oxobutanoate (CID 10805112) is ethyl 4-(4-bromophenyl)-2-formyl-3-oxobutanoate.
What is the SMILES notation for ethyl 4-(4-bromophenyl)-2-formyl-3-oxobutanoate?
The canonical SMILES for ethyl 4-(4-bromophenyl)-2-formyl-3-oxobutanoate is CCOC(=O)C(C=O)C(=O)Cc1ccc(Br)cc1.
What is the InChIKey of ethyl 4-(4-bromophenyl)-2-formyl-3-oxobutanoate?
The InChIKey is UZQHAQBKQMXUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO4/c1-2-18-13(17)11(8-15)12(16)7-9-3-5-10(14)6-4-9/h3-6,8,11H,2,7H2,1H3.
What are the key properties of ethyl 4-(4-bromophenyl)-2-formyl-3-oxobutanoate?
ethyl 4-(4-bromophenyl)-2-formyl-3-oxobutanoate has a molecular weight of 313.15 g/mol, XLogP of 1.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-bromophenyl)-2-formyl-3-oxobutanoate is sourced from PubChem (CID 10805112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).