3-(4-chloro-2-formyl-6-methoxyphenoxy)-2,2-dimethylpropanoic acid

C13H15ClO5 — CID 113438784

IUPAC3-(4-chloro-2-formyl-6-methoxyphenoxy)-2,2-dimethylpropanoic acid
SMILESCOc1cc(Cl)cc(C=O)c1OCC(C)(C)C(=O)O
InChIInChI=1S/C13H15ClO5/c1-13(2,12(16)17)7-19-11-8(6-15)4-9(14)5-10(11)18-3/h4-6H,7H2,1-3H3,(H,16,17)
InChIKeyOQVOEVXSNFRPQK-UHFFFAOYSA-N
MW286.71 g/mol
LogP2.65
Rot. Bonds6

About 3-(4-chloro-2-formyl-6-methoxyphenoxy)-2,2-dimethylpropanoic acid

3-(4-chloro-2-formyl-6-methoxyphenoxy)-2,2-dimethylpropanoic acid (PubChem CID 113438784) has the molecular formula C13H15ClO5 and a molecular weight of 286.71 g/mol. Its IUPAC name is 3-(4-chloro-2-formyl-6-methoxyphenoxy)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(4-chloro-2-formyl-6-methoxyphenoxy)-2,2-dimethylpropanoic acid
PubChem CID113438784
Molecular FormulaC13H15ClO5
Molecular Weight286.71 g/mol
Exact Mass286.06
IUPAC Name3-(4-chloro-2-formyl-6-methoxyphenoxy)-2,2-dimethylpropanoic acid
SMILESCOc1cc(Cl)cc(C=O)c1OCC(C)(C)C(=O)O
InChIInChI=1S/C13H15ClO5/c1-13(2,12(16)17)7-19-11-8(6-15)4-9(14)5-10(11)18-3/h4-6H,7H2,1-3H3,(H,16,17)
InChIKeyOQVOEVXSNFRPQK-UHFFFAOYSA-N
XLogP2.65
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chloro-4-formyl-6-methoxyphenoxy)-2,2-dimethylpropanoic acid
CID 79623698
5-chloro-3-methoxy-2-(methoxymethoxy)benzaldehyde
CID 104665527
5-chloro-3-methoxy-2-(2-phenoxyethoxy)benzaldehyde
CID 104665438
4-(4-chloro-2-formyl-6-methoxyphenoxy)-N,N-dimethylbutanamide
CID 104665290
3-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]-2,2-dimethylpropanoic acid
CID 79624420
2-(4-chloro-2-formyl-6-methoxyphenoxy)-N-propylacetamide
CID 113438774
5-chloro-2-(2-ethylsulfonylethoxy)-3-methoxybenzaldehyde
CID 104665382
3-(2-ethoxy-6-formylphenoxy)-2,2-dimethylpropanoic acid
CID 79624513
2-(4-chloro-2-formyl-6-methoxyphenoxy)-N-(3-methylbutyl)acetamide
CID 104665319
5-chloro-3-methoxy-2-[(3-methylimidazol-4-yl)methoxy]benzaldehyde
CID 104665577
5-chloro-3-methoxy-2-(1,3-thiazol-2-ylmethoxy)benzaldehyde
CID 113438752
3-[2-(carboxymethoxy)-5-chloro-3-methoxyphenyl]prop-2-enoic acid
CID 57363162

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-formyl-6-methoxyphenoxy)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(4-chloro-2-formyl-6-methoxyphenoxy)-2,2-dimethylpropanoic acid (CID 113438784) is 3-(4-chloro-2-formyl-6-methoxyphenoxy)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(4-chloro-2-formyl-6-methoxyphenoxy)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(4-chloro-2-formyl-6-methoxyphenoxy)-2,2-dimethylpropanoic acid is COc1cc(Cl)cc(C=O)c1OCC(C)(C)C(=O)O.
What is the InChIKey of 3-(4-chloro-2-formyl-6-methoxyphenoxy)-2,2-dimethylpropanoic acid?
The InChIKey is OQVOEVXSNFRPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO5/c1-13(2,12(16)17)7-19-11-8(6-15)4-9(14)5-10(11)18-3/h4-6H,7H2,1-3H3,(H,16,17).
What are the key properties of 3-(4-chloro-2-formyl-6-methoxyphenoxy)-2,2-dimethylpropanoic acid?
3-(4-chloro-2-formyl-6-methoxyphenoxy)-2,2-dimethylpropanoic acid has a molecular weight of 286.71 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-formyl-6-methoxyphenoxy)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 113438784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).