4-(5-bromo-2-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid

C12H11BrO5 — CID 75313138

IUPAC4-(5-bromo-2-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid
SMILESCCOc1ccc(Br)cc1C(O)=CC(=O)C(=O)O
InChIInChI=1S/C12H11BrO5/c1-2-18-11-4-3-7(13)5-8(11)9(14)6-10(15)12(16)17/h3-6,14H,2H2,1H3,(H,16,17)
InChIKeyZTKSBKJZSPCAAK-UHFFFAOYSA-N
MW315.12 g/mol
LogP2.40
Rot. Bonds5

About 4-(5-bromo-2-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid

4-(5-bromo-2-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 75313138) has the molecular formula C12H11BrO5 and a molecular weight of 315.12 g/mol. Its IUPAC name is 4-(5-bromo-2-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name4-(5-bromo-2-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid
PubChem CID75313138
Molecular FormulaC12H11BrO5
Molecular Weight315.12 g/mol
Exact Mass313.98
IUPAC Name4-(5-bromo-2-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid
SMILESCCOc1ccc(Br)cc1C(O)=CC(=O)C(=O)O
InChIInChI=1S/C12H11BrO5/c1-2-18-11-4-3-7(13)5-8(11)9(14)6-10(15)12(16)17/h3-6,14H,2H2,1H3,(H,16,17)
InChIKeyZTKSBKJZSPCAAK-UHFFFAOYSA-N
XLogP2.40
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.12
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(2,5-dibromophenyl)-4-hydroxy-2-oxobut-3-enoic acid
CID 75313125
(E)-3-(5-bromo-2-ethoxyphenyl)-2-methylprop-2-enoic acid
CID 170872964
1-(5-bromo-2-ethoxyphenyl)-2-methoxyethanone
CID 82051142
5-bromo-2-(2-ethoxyethoxy)benzoic acid
CID 43387801
(5-bromo-2-ethoxyphenyl)-cyclopropylmethanone
CID 43311304
(4-bromo-2-ethoxycarbonylphenyl) 5-bromo-2-ethoxybenzoate
CID 23012871
1-(5-bromo-2-ethoxyphenyl)-4-chlorobutan-1-one
CID 82051152
1-(5-bromo-2-ethoxyphenyl)-3-methoxypropan-1-one
CID 82051145
(4-bromo-2-formylphenyl) 5-bromo-2-ethoxybenzoate
CID 23012866
5-bromo-2-nonoxybenzoic acid
CID 43129492
(E)-3-(5-bromo-2-propoxyphenyl)hex-2-enoic acid
CID 83958149
5-bromo-2-[3-(dimethylamino)-3-oxopropoxy]benzoic acid
CID 54879103

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of 4-(5-bromo-2-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid (CID 75313138) is 4-(5-bromo-2-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid.
What is the SMILES notation for 4-(5-bromo-2-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for 4-(5-bromo-2-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid is CCOc1ccc(Br)cc1C(O)=CC(=O)C(=O)O.
What is the InChIKey of 4-(5-bromo-2-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is ZTKSBKJZSPCAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO5/c1-2-18-11-4-3-7(13)5-8(11)9(14)6-10(15)12(16)17/h3-6,14H,2H2,1H3,(H,16,17).
What are the key properties of 4-(5-bromo-2-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid?
4-(5-bromo-2-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 315.12 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 75313138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).