2-(4-chloro-2-formylphenoxy)butanoic acid

C11H11ClO4 — CID 22057855

IUPAC2-(4-chloro-2-formylphenoxy)butanoic acid
SMILESCCC(Oc1ccc(Cl)cc1C=O)C(=O)O
InChIInChI=1S/C11H11ClO4/c1-2-9(11(14)15)16-10-4-3-8(12)5-7(10)6-13/h3-6,9H,2H2,1H3,(H,14,15)
InChIKeyGGFWNOXCLPLLCP-UHFFFAOYSA-N
MW242.66 g/mol
LogP2.39
Rot. Bonds5

About 2-(4-chloro-2-formylphenoxy)butanoic acid

2-(4-chloro-2-formylphenoxy)butanoic acid (PubChem CID 22057855) has the molecular formula C11H11ClO4 and a molecular weight of 242.66 g/mol. Its IUPAC name is 2-(4-chloro-2-formylphenoxy)butanoic acid.

Molecular Properties

Compound Name2-(4-chloro-2-formylphenoxy)butanoic acid
PubChem CID22057855
Molecular FormulaC11H11ClO4
Molecular Weight242.66 g/mol
Exact Mass242.03
IUPAC Name2-(4-chloro-2-formylphenoxy)butanoic acid
SMILESCCC(Oc1ccc(Cl)cc1C=O)C(=O)O
InChIInChI=1S/C11H11ClO4/c1-2-9(11(14)15)16-10-4-3-8(12)5-7(10)6-13/h3-6,9H,2H2,1H3,(H,14,15)
InChIKeyGGFWNOXCLPLLCP-UHFFFAOYSA-N
XLogP2.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.66
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-2-formylphenoxy)hexanamide
CID 123720613
2-[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]butanoic acid
CID 64661973
2-(4-chloro-2-formylphenoxy)-N,N-dimethylpropanamide
CID 43141838
(2S)-2-[4-(2,4-dichlorophenoxy)phenoxy]butanoic acid
CID 67627355
2-[2-[(tert-butylamino)methyl]-4-chlorophenoxy]butanoic acid
CID 64668129
2-(2-ethoxy-4-formylphenoxy)butanoic acid
CID 64662356
(2S)-2-[4-chloro-2-(1,2-oxazol-5-yl)phenoxy]butanoic acid
CID 138684075
2-[4-(2-aminoethyl)-2-chlorophenoxy]butanoic acid
CID 64661993
2-(2-acetyloxy-4-formylphenoxy)butanoic acid
CID 118557029
2-(4-chloro-2-nitrophenoxy)butanoate
CID 57346613
2-(4-chloro-2-formylphenoxy)-N-prop-2-enylpropanamide
CID 43324815
5-chloro-2-[1-(1-propylpyridin-1-ium-4-yl)propoxy]benzaldehyde
CID 134427950

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-formylphenoxy)butanoic acid?
The IUPAC name of 2-(4-chloro-2-formylphenoxy)butanoic acid (CID 22057855) is 2-(4-chloro-2-formylphenoxy)butanoic acid.
What is the SMILES notation for 2-(4-chloro-2-formylphenoxy)butanoic acid?
The canonical SMILES for 2-(4-chloro-2-formylphenoxy)butanoic acid is CCC(Oc1ccc(Cl)cc1C=O)C(=O)O.
What is the InChIKey of 2-(4-chloro-2-formylphenoxy)butanoic acid?
The InChIKey is GGFWNOXCLPLLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO4/c1-2-9(11(14)15)16-10-4-3-8(12)5-7(10)6-13/h3-6,9H,2H2,1H3,(H,14,15).
What are the key properties of 2-(4-chloro-2-formylphenoxy)butanoic acid?
2-(4-chloro-2-formylphenoxy)butanoic acid has a molecular weight of 242.66 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-formylphenoxy)butanoic acid is sourced from PubChem (CID 22057855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).