ethyl 2-acetyl-4-(4-bromophenyl)-4-oxobutanoate

C14H15BrO4 — CID 14173974

IUPACethyl 2-acetyl-4-(4-bromophenyl)-4-oxobutanoate
SMILESCCOC(=O)C(CC(=O)c1ccc(Br)cc1)C(C)=O
InChIInChI=1S/C14H15BrO4/c1-3-19-14(18)12(9(2)16)8-13(17)10-4-6-11(15)7-5-10/h4-7,12H,3,8H2,1-2H3
InChIKeyVNYLRPNFFOFWAZ-UHFFFAOYSA-N
MW327.17 g/mol
LogP2.79
Rot. Bonds6

About ethyl 2-acetyl-4-(4-bromophenyl)-4-oxobutanoate

ethyl 2-acetyl-4-(4-bromophenyl)-4-oxobutanoate (PubChem CID 14173974) has the molecular formula C14H15BrO4 and a molecular weight of 327.17 g/mol. Its IUPAC name is ethyl 2-acetyl-4-(4-bromophenyl)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-acetyl-4-(4-bromophenyl)-4-oxobutanoate
PubChem CID14173974
Molecular FormulaC14H15BrO4
Molecular Weight327.17 g/mol
Exact Mass326.02
IUPAC Nameethyl 2-acetyl-4-(4-bromophenyl)-4-oxobutanoate
SMILESCCOC(=O)C(CC(=O)c1ccc(Br)cc1)C(C)=O
InChIInChI=1S/C14H15BrO4/c1-3-19-14(18)12(9(2)16)8-13(17)10-4-6-11(15)7-5-10/h4-7,12H,3,8H2,1-2H3
InChIKeyVNYLRPNFFOFWAZ-UHFFFAOYSA-N
XLogP2.79
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.17
LogP ≤ 52.79
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 ethyl 2-acetyl-4-(4-bromophenyl)-4-oxobutanoate?
The IUPAC name of ethyl 2-acetyl-4-(4-bromophenyl)-4-oxobutanoate (CID 14173974) is ethyl 2-acetyl-4-(4-bromophenyl)-4-oxobutanoate.
What is the SMILES notation for ethyl 2-acetyl-4-(4-bromophenyl)-4-oxobutanoate?
The canonical SMILES for ethyl 2-acetyl-4-(4-bromophenyl)-4-oxobutanoate is CCOC(=O)C(CC(=O)c1ccc(Br)cc1)C(C)=O.
What is the InChIKey of ethyl 2-acetyl-4-(4-bromophenyl)-4-oxobutanoate?
The InChIKey is VNYLRPNFFOFWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrO4/c1-3-19-14(18)12(9(2)16)8-13(17)10-4-6-11(15)7-5-10/h4-7,12H,3,8H2,1-2H3.
What are the key properties of ethyl 2-acetyl-4-(4-bromophenyl)-4-oxobutanoate?
ethyl 2-acetyl-4-(4-bromophenyl)-4-oxobutanoate has a molecular weight of 327.17 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-4-(4-bromophenyl)-4-oxobutanoate is sourced from PubChem (CID 14173974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).