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

C11H9BrO4 — CID 5284375

IUPAC(Z)-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-TWGQIWQCSA-N
MW285.09 g/mol
LogP2.24
Rot. Bonds4

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

(Z)-3-bromo-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid (PubChem CID 5284375) has the molecular formula C11H9BrO4 and a molecular weight of 285.09 g/mol. Its IUPAC name is (Z)-3-bromo-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-bromo-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid
PubChem CID5284375
Molecular FormulaC11H9BrO4
Molecular Weight285.09 g/mol
Exact Mass283.97
IUPAC Name(Z)-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-TWGQIWQCSA-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

(E)-3-bromo-4-oxo-4-(4-pentoxyphenyl)but-2-enoic acid
CID 10246667
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CID 135039822
(Z)-3-(4-methoxyphenyl)pent-2-enedioic acid
CID 70572343
ethane;(E,2Z)-2-ethylidene-1-(4-methoxyphenyl)-3-methylpent-3-en-1-one
CID 143176753
CID 12714057
CID 12714057
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CID 54694629
(E)-3-bromo-4-oxo-4-(4-tetradecylphenyl)but-2-enoic acid
CID 10813476
4-methoxybenzoic acid;silver
CID 140722019
4-methoxybenzoic acid;hydrobromide
CID 172731707
1-(4-methoxyphenyl)-2-methylidene-3-phenylpropane-1,3-dione
CID 15785953
2-(4-methoxyphenyl)-2-oxoacetic acid;tris(propan-2-ol);titanium
CID 10573266
(Z)-3-(4-methoxyphenyl)-3-phenylselanylprop-2-enoic acid
CID 12615337

Frequently Asked Questions

What is the IUPAC name of (Z)-3-bromo-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-3-bromo-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid (CID 5284375) is (Z)-3-bromo-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-3-bromo-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-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 (Z)-3-bromo-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid?
The InChIKey is UPZFHUODAYGHDZ-TWGQIWQCSA-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 (Z)-3-bromo-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid?
(Z)-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 (Z)-3-bromo-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 5284375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).