2-(2-chloro-5-methoxyphenoxy)-3-oxobutanoic acid

C11H11ClO5 — CID 67573915

IUPAC2-(2-chloro-5-methoxyphenoxy)-3-oxobutanoic acid
SMILESCOc1ccc(Cl)c(OC(C(C)=O)C(=O)O)c1
InChIInChI=1S/C11H11ClO5/c1-6(13)10(11(14)15)17-9-5-7(16-2)3-4-8(9)12/h3-5,10H,1-2H3,(H,14,15)
InChIKeyGDGLDUBFBVLWSK-UHFFFAOYSA-N
MW258.66 g/mol
LogP1.77
Rot. Bonds5

About 2-(2-chloro-5-methoxyphenoxy)-3-oxobutanoic acid

2-(2-chloro-5-methoxyphenoxy)-3-oxobutanoic acid (PubChem CID 67573915) has the molecular formula C11H11ClO5 and a molecular weight of 258.66 g/mol. Its IUPAC name is 2-(2-chloro-5-methoxyphenoxy)-3-oxobutanoic acid.

Molecular Properties

Compound Name2-(2-chloro-5-methoxyphenoxy)-3-oxobutanoic acid
PubChem CID67573915
Molecular FormulaC11H11ClO5
Molecular Weight258.66 g/mol
Exact Mass258.03
IUPAC Name2-(2-chloro-5-methoxyphenoxy)-3-oxobutanoic acid
SMILESCOc1ccc(Cl)c(OC(C(C)=O)C(=O)O)c1
InChIInChI=1S/C11H11ClO5/c1-6(13)10(11(14)15)17-9-5-7(16-2)3-4-8(9)12/h3-5,10H,1-2H3,(H,14,15)
InChIKeyGDGLDUBFBVLWSK-UHFFFAOYSA-N
XLogP1.77
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.66
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2-chloro-5-methoxyphenyl) propanoate
CID 91527041
1-chloro-1-(2-chloro-5-methoxyphenyl)propan-2-one
CID 131170136
(2-chloro-5-methoxyphenyl) 3-chloropropanoate
CID 69127874
2-amino-3-[4-chloro-3-(6-methoxynaphthalen-2-yl)oxyphenyl]propanoic acid
CID 10215748
(2S)-2-amino-2-(2-chloro-5-methoxyphenyl)acetic acid
CID 66512330
2-[(2-chloro-5-methoxyphenyl)methyl]propanedioic acid
CID 67770104
4-(2-chloro-5-methoxyphenoxy)-2-methylidene-4-oxobutanoic acid
CID 90685539
2-(2-chloro-4-methoxyphenyl)-3-methylbutanoic acid
CID 82293515
(2S)-2-(2-chlorophenoxy)-3-(2,4-dimethoxyphenyl)propanoic acid
CID 100545306
2-(2-chloro-5-methoxyphenyl)-2-oxoacetic acid
CID 117305828
2-(2,5-dichlorophenoxy)-4-methoxybenzoic acid
CID 81309612
6-(2-chloro-5-methoxyphenoxy)-2-methylidene-6-oxohexanoic acid
CID 90757196

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-methoxyphenoxy)-3-oxobutanoic acid?
The IUPAC name of 2-(2-chloro-5-methoxyphenoxy)-3-oxobutanoic acid (CID 67573915) is 2-(2-chloro-5-methoxyphenoxy)-3-oxobutanoic acid.
What is the SMILES notation for 2-(2-chloro-5-methoxyphenoxy)-3-oxobutanoic acid?
The canonical SMILES for 2-(2-chloro-5-methoxyphenoxy)-3-oxobutanoic acid is COc1ccc(Cl)c(OC(C(C)=O)C(=O)O)c1.
What is the InChIKey of 2-(2-chloro-5-methoxyphenoxy)-3-oxobutanoic acid?
The InChIKey is GDGLDUBFBVLWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO5/c1-6(13)10(11(14)15)17-9-5-7(16-2)3-4-8(9)12/h3-5,10H,1-2H3,(H,14,15).
What are the key properties of 2-(2-chloro-5-methoxyphenoxy)-3-oxobutanoic acid?
2-(2-chloro-5-methoxyphenoxy)-3-oxobutanoic acid has a molecular weight of 258.66 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-methoxyphenoxy)-3-oxobutanoic acid is sourced from PubChem (CID 67573915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).