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

C13H12Cl2O4 — CID 70453603

IUPAC2-[2,3-dichloro-4-(3-methylbut-2-enoyl)phenoxy]acetic acid
SMILESCC(C)=CC(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl
InChIInChI=1S/C13H12Cl2O4/c1-7(2)5-9(16)8-3-4-10(13(15)12(8)14)19-6-11(17)18/h3-5H,6H2,1-2H3,(H,17,18)
InChIKeyXWQZYUAKKVGGKA-UHFFFAOYSA-N
MW303.14 g/mol
LogP3.61
Rot. Bonds5

About 2-[2,3-dichloro-4-(3-methylbut-2-enoyl)phenoxy]acetic acid

2-[2,3-dichloro-4-(3-methylbut-2-enoyl)phenoxy]acetic acid (PubChem CID 70453603) has the molecular formula C13H12Cl2O4 and a molecular weight of 303.14 g/mol. Its IUPAC name is 2-[2,3-dichloro-4-(3-methylbut-2-enoyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2,3-dichloro-4-(3-methylbut-2-enoyl)phenoxy]acetic acid
PubChem CID70453603
Molecular FormulaC13H12Cl2O4
Molecular Weight303.14 g/mol
Exact Mass302.01
IUPAC Name2-[2,3-dichloro-4-(3-methylbut-2-enoyl)phenoxy]acetic acid
SMILESCC(C)=CC(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl
InChIInChI=1S/C13H12Cl2O4/c1-7(2)5-9(16)8-3-4-10(13(15)12(8)14)19-6-11(17)18/h3-5H,6H2,1-2H3,(H,17,18)
InChIKeyXWQZYUAKKVGGKA-UHFFFAOYSA-N
XLogP3.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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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Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dichloro-4-(3-methylbut-2-enoyl)phenoxy]acetic acid?
The IUPAC name of 2-[2,3-dichloro-4-(3-methylbut-2-enoyl)phenoxy]acetic acid (CID 70453603) is 2-[2,3-dichloro-4-(3-methylbut-2-enoyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2,3-dichloro-4-(3-methylbut-2-enoyl)phenoxy]acetic acid?
The canonical SMILES for 2-[2,3-dichloro-4-(3-methylbut-2-enoyl)phenoxy]acetic acid is CC(C)=CC(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl.
What is the InChIKey of 2-[2,3-dichloro-4-(3-methylbut-2-enoyl)phenoxy]acetic acid?
The InChIKey is XWQZYUAKKVGGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2O4/c1-7(2)5-9(16)8-3-4-10(13(15)12(8)14)19-6-11(17)18/h3-5H,6H2,1-2H3,(H,17,18).
What are the key properties of 2-[2,3-dichloro-4-(3-methylbut-2-enoyl)phenoxy]acetic acid?
2-[2,3-dichloro-4-(3-methylbut-2-enoyl)phenoxy]acetic acid has a molecular weight of 303.14 g/mol, XLogP of 3.61, 5 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-(3-methylbut-2-enoyl)phenoxy]acetic acid is sourced from PubChem (CID 70453603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).