5-chloro-2-[2-hydroxy-3-(2-methoxyethoxy)propoxy]benzoic acid

C13H17ClO6 — CID 106988297

IUPAC5-chloro-2-[2-hydroxy-3-(2-methoxyethoxy)propoxy]benzoic acid
SMILESCOCCOCC(O)COc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C13H17ClO6/c1-18-4-5-19-7-10(15)8-20-12-3-2-9(14)6-11(12)13(16)17/h2-3,6,10,15H,4-5,7-8H2,1H3,(H,16,17)
InChIKeyRCLPJUHXBYKEFZ-UHFFFAOYSA-N
MW304.73 g/mol
LogP1.44
Rot. Bonds9

About 5-chloro-2-[2-hydroxy-3-(2-methoxyethoxy)propoxy]benzoic acid

5-chloro-2-[2-hydroxy-3-(2-methoxyethoxy)propoxy]benzoic acid (PubChem CID 106988297) has the molecular formula C13H17ClO6 and a molecular weight of 304.73 g/mol. Its IUPAC name is 5-chloro-2-[2-hydroxy-3-(2-methoxyethoxy)propoxy]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[2-hydroxy-3-(2-methoxyethoxy)propoxy]benzoic acid
PubChem CID106988297
Molecular FormulaC13H17ClO6
Molecular Weight304.73 g/mol
Exact Mass304.07
IUPAC Name5-chloro-2-[2-hydroxy-3-(2-methoxyethoxy)propoxy]benzoic acid
SMILESCOCCOCC(O)COc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C13H17ClO6/c1-18-4-5-19-7-10(15)8-20-12-3-2-9(14)6-11(12)13(16)17/h2-3,6,10,15H,4-5,7-8H2,1H3,(H,16,17)
InChIKeyRCLPJUHXBYKEFZ-UHFFFAOYSA-N
XLogP1.44
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.73
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-(4-methoxybutoxy)benzoic acid
CID 104646799
3-[2-hydroxy-3-(2-methoxyethoxy)propoxy]pyridine-4-carboxylic acid
CID 106988326
5-chloro-2-(2,4-dimethylpentoxy)benzoic acid
CID 114200018
1-[2-chloro-4-(hydroxymethyl)phenoxy]-3-(2-methoxyethoxy)propan-2-ol
CID 106991077
1-[5-chloro-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethanone
CID 104563243
5-chloro-2-[2-[2-(dimethylamino)ethoxy]ethoxy]benzoic acid
CID 67057095
3-chloro-4-[2-hydroxy-3-(2-methoxyethoxy)propoxy]benzonitrile
CID 106990723
5-chloro-2-(2-oxopropoxy)benzoic acid
CID 9118654
1-[2-fluoro-4-(1-hydroxyethyl)phenoxy]-3-(2-methoxyethoxy)propan-2-ol
CID 106991174
5-chloro-2-(3,3-dimethylbutoxy)benzoic acid
CID 61379705
4-chloro-2-(2,3-dihydroxypropoxy)benzoic acid
CID 82842018
1-(5-chloro-2-methoxyanilino)-3-(2-methoxyethoxy)propan-2-ol
CID 106989141

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-hydroxy-3-(2-methoxyethoxy)propoxy]benzoic acid?
The IUPAC name of 5-chloro-2-[2-hydroxy-3-(2-methoxyethoxy)propoxy]benzoic acid (CID 106988297) is 5-chloro-2-[2-hydroxy-3-(2-methoxyethoxy)propoxy]benzoic acid.
What is the SMILES notation for 5-chloro-2-[2-hydroxy-3-(2-methoxyethoxy)propoxy]benzoic acid?
The canonical SMILES for 5-chloro-2-[2-hydroxy-3-(2-methoxyethoxy)propoxy]benzoic acid is COCCOCC(O)COc1ccc(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-2-[2-hydroxy-3-(2-methoxyethoxy)propoxy]benzoic acid?
The InChIKey is RCLPJUHXBYKEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO6/c1-18-4-5-19-7-10(15)8-20-12-3-2-9(14)6-11(12)13(16)17/h2-3,6,10,15H,4-5,7-8H2,1H3,(H,16,17).
What are the key properties of 5-chloro-2-[2-hydroxy-3-(2-methoxyethoxy)propoxy]benzoic acid?
5-chloro-2-[2-hydroxy-3-(2-methoxyethoxy)propoxy]benzoic acid has a molecular weight of 304.73 g/mol, XLogP of 1.44, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-hydroxy-3-(2-methoxyethoxy)propoxy]benzoic acid is sourced from PubChem (CID 106988297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).