2-(2-chloro-6-ethoxy-4-formylphenoxy)acetic acid

C11H11ClO5 — CID 882806

IUPAC2-(2-chloro-6-ethoxy-4-formylphenoxy)acetic acid
SMILESCCOc1cc(C=O)cc(Cl)c1OCC(=O)O
InChIInChI=1S/C11H11ClO5/c1-2-16-9-4-7(5-13)3-8(12)11(9)17-6-10(14)15/h3-5H,2,6H2,1H3,(H,14,15)
InChIKeyXHFZCETYAOULCG-UHFFFAOYSA-N
MW258.66 g/mol
LogP2.01
Rot. Bonds6

About 2-(2-chloro-6-ethoxy-4-formylphenoxy)acetic acid

2-(2-chloro-6-ethoxy-4-formylphenoxy)acetic acid (PubChem CID 882806) has the molecular formula C11H11ClO5 and a molecular weight of 258.66 g/mol. Its IUPAC name is 2-(2-chloro-6-ethoxy-4-formylphenoxy)acetic acid.

Molecular Properties

Compound Name2-(2-chloro-6-ethoxy-4-formylphenoxy)acetic acid
PubChem CID882806
Molecular FormulaC11H11ClO5
Molecular Weight258.66 g/mol
Exact Mass258.03
IUPAC Name2-(2-chloro-6-ethoxy-4-formylphenoxy)acetic acid
SMILESCCOc1cc(C=O)cc(Cl)c1OCC(=O)O
InChIInChI=1S/C11H11ClO5/c1-2-16-9-4-7(5-13)3-8(12)11(9)17-6-10(14)15/h3-5H,2,6H2,1H3,(H,14,15)
InChIKeyXHFZCETYAOULCG-UHFFFAOYSA-N
XLogP2.01
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.66
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-ethoxy-4-formylphenoxy)acetic acid?
The IUPAC name of 2-(2-chloro-6-ethoxy-4-formylphenoxy)acetic acid (CID 882806) is 2-(2-chloro-6-ethoxy-4-formylphenoxy)acetic acid.
What is the SMILES notation for 2-(2-chloro-6-ethoxy-4-formylphenoxy)acetic acid?
The canonical SMILES for 2-(2-chloro-6-ethoxy-4-formylphenoxy)acetic acid is CCOc1cc(C=O)cc(Cl)c1OCC(=O)O.
What is the InChIKey of 2-(2-chloro-6-ethoxy-4-formylphenoxy)acetic acid?
The InChIKey is XHFZCETYAOULCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO5/c1-2-16-9-4-7(5-13)3-8(12)11(9)17-6-10(14)15/h3-5H,2,6H2,1H3,(H,14,15).
What are the key properties of 2-(2-chloro-6-ethoxy-4-formylphenoxy)acetic acid?
2-(2-chloro-6-ethoxy-4-formylphenoxy)acetic acid has a molecular weight of 258.66 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-ethoxy-4-formylphenoxy)acetic acid is sourced from PubChem (CID 882806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).