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Ethacrynic acid

C13H12Cl2O4 — CID 3278

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Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid
SMILESC=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl
InChIInChI=1S/C13H12Cl2O4/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17)
InChIKeyAVOLMBLBETYQHX-UHFFFAOYSA-N
MW303.14 g/mol
LogP3.61
Rot. Bonds6

About Ethacrynic acid

Ethacrynic acid (PubChem CID 3278) has the molecular formula C13H12Cl2O4 and a molecular weight of 303.14 g/mol. Its IUPAC name is 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid.

Molecular Properties

Compound NameEthacrynic acid
PubChem CID3278
Molecular FormulaC13H12Cl2O4
Molecular Weight303.14 g/mol
Exact Mass302.01
IUPAC Name2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid
SMILESC=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl
InChIInChI=1S/C13H12Cl2O4/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17)
InChIKeyAVOLMBLBETYQHX-UHFFFAOYSA-N
XLogP3.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.14
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Sodium Ethacrynate
CID 23668825
Iaa-94
CID 3667
2-[[(2~{R})-2-butyl-6,7-bis(chloranyl)-2-cyclopentyl-1-oxidanylidene-3~{H}-inden-5-yl]oxy]ethanoic acid
CID 6603803
R(+)-Butylindazone
CID 10386195
((2-n-butyl-6,7-dichloro-2-cyclopentyl-2,3-dihydro-1-oxo-1H-inden-5-yl)oxy)acetic acid, (+)-
CID 5017
(R)-2-((6,7-Dichloro-2-cyclopentyl-2-methyl-1-oxo-2,3-dihydro-1H-inden-5-yl)oxy)acetic acid
CID 6603874
Acetic acid, [2,3-dichloro-4-(2-methylene-1-oxobutyl)phenoxy]-, methyl ester
CID 621564
[4-[3-(3,4-Dichlorophenyl)-1-oxo-2-propenyl]phenoxy]-acetic acid
CID 7067864

Frequently Asked Questions

What is the IUPAC name of Ethacrynic acid?
The IUPAC name of Ethacrynic acid (CID 3278) is 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid.
What is the SMILES notation for Ethacrynic acid?
The canonical SMILES for Ethacrynic acid is C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl.
What is the InChIKey of Ethacrynic acid?
The InChIKey is AVOLMBLBETYQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2O4/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17).
What are the key properties of Ethacrynic acid?
Ethacrynic acid has a molecular weight of 303.14 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Ethacrynic acid is sourced from PubChem (CID 3278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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