(E)-3-bromo-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid

C11H9BrO4 — CID 5358572

💊View drug profile → bromebric acid
IUPAC(E)-3-bromo-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid
SMILESCOc1ccc(C(=O)/C(Br)=C\C(=O)O)cc1
InChIInChI=1S/C11H9BrO4/c1-16-8-4-2-7(3-5-8)11(15)9(12)6-10(13)14/h2-6H,1H3,(H,13,14)/b9-6+
InChIKeyUPZFHUODAYGHDZ-RMKNXTFCSA-N
MW285.09 g/mol
LogP2.24
Rot. Bonds4

About (E)-3-bromo-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid

(E)-3-bromo-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid (PubChem CID 5358572) has the molecular formula C11H9BrO4 and a molecular weight of 285.09 g/mol. Its IUPAC name is (E)-3-bromo-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-3-bromo-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid
PubChem CID5358572
Molecular FormulaC11H9BrO4
Molecular Weight285.09 g/mol
Exact Mass283.97
IUPAC Name(E)-3-bromo-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid
SMILESCOc1ccc(C(=O)/C(Br)=C\C(=O)O)cc1
InChIInChI=1S/C11H9BrO4/c1-16-8-4-2-7(3-5-8)11(15)9(12)6-10(13)14/h2-6H,1H3,(H,13,14)/b9-6+
InChIKeyUPZFHUODAYGHDZ-RMKNXTFCSA-N
XLogP2.24
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.09
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4'-Methoxyacetophenone
CID 7476
Methyl anisate
CID 8499
4-Methoxybenzoic Acid
CID 7478
4'-Methoxychalcone
CID 641818
Sodium Bromebrate
CID 23665583
Bromomethyl 4-methoxyphenyl ketone
CID 4965
p-Acetylphenyl acetate
CID 83063
O-(p-Anisoyl)benzoic acid
CID 231963
p-Ethoxyacetophenone
CID 72872
4-Methoxy-gamma-oxobenzenebutanoic acid
CID 76613
4-Propanoylanisole
CID 67144
4'-Hydroxy-4-methoxychalcone
CID 5355594

Frequently Asked Questions

What is the IUPAC name of (E)-3-bromo-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-3-bromo-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid (CID 5358572) is (E)-3-bromo-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-3-bromo-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-3-bromo-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid is COc1ccc(C(=O)/C(Br)=C\C(=O)O)cc1.
What is the InChIKey of (E)-3-bromo-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid?
The InChIKey is UPZFHUODAYGHDZ-RMKNXTFCSA-N. The full InChI is InChI=1S/C11H9BrO4/c1-16-8-4-2-7(3-5-8)11(15)9(12)6-10(13)14/h2-6H,1H3,(H,13,14)/b9-6+.
What are the key properties of (E)-3-bromo-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid?
(E)-3-bromo-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid has a molecular weight of 285.09 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-bromo-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 5358572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).