2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid

C13H12Cl2O4 — CID 3278

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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 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid

2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic 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 Name2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic 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

Tienilic Acid
CID 38409
Sodium Ethacrynate
CID 23668825
Indacrinone
CID 42266
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
2-[(2-benzyl-6,7-dichloro-2-methyl-1-oxo-3H-inden-5-yl)oxy]acetic acid
CID 12395596
Acetic acid, [2,3-dichloro-4-(2-methylene-1-oxobutyl)phenoxy]-, methyl ester
CID 621564
Acetic acid, 2-cyclopentyl-6,7-dichloro-1-oxo-5-indanyloxy-
CID 33796
[4-[3-(3,4-Dichlorophenyl)-1-oxo-2-propenyl]phenoxy]-acetic acid
CID 7067864

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid?
The IUPAC name of 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid (CID 3278) is 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid?
The canonical SMILES for 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid is C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl.
What is the InChIKey of 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic 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 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid?
2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic 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 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid is sourced from PubChem (CID 3278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).