5-chloro-2-[2-(2,3-dimethylphenoxy)ethoxy]benzoic acid

C17H17ClO4 — CID 20988227

IUPAC5-chloro-2-[2-(2,3-dimethylphenoxy)ethoxy]benzoic acid
SMILESCc1cccc(OCCOc2ccc(Cl)cc2C(=O)O)c1C
InChIInChI=1S/C17H17ClO4/c1-11-4-3-5-15(12(11)2)21-8-9-22-16-7-6-13(18)10-14(16)17(19)20/h3-7,10H,8-9H2,1-2H3,(H,19,20)
InChIKeyOANITFRYZNKLMY-UHFFFAOYSA-N
MW320.77 g/mol
LogP4.11
Rot. Bonds6

About 5-chloro-2-[2-(2,3-dimethylphenoxy)ethoxy]benzoic acid

5-chloro-2-[2-(2,3-dimethylphenoxy)ethoxy]benzoic acid (PubChem CID 20988227) has the molecular formula C17H17ClO4 and a molecular weight of 320.77 g/mol. Its IUPAC name is 5-chloro-2-[2-(2,3-dimethylphenoxy)ethoxy]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[2-(2,3-dimethylphenoxy)ethoxy]benzoic acid
PubChem CID20988227
Molecular FormulaC17H17ClO4
Molecular Weight320.77 g/mol
Exact Mass320.08
IUPAC Name5-chloro-2-[2-(2,3-dimethylphenoxy)ethoxy]benzoic acid
SMILESCc1cccc(OCCOc2ccc(Cl)cc2C(=O)O)c1C
InChIInChI=1S/C17H17ClO4/c1-11-4-3-5-15(12(11)2)21-8-9-22-16-7-6-13(18)10-14(16)17(19)20/h3-7,10H,8-9H2,1-2H3,(H,19,20)
InChIKeyOANITFRYZNKLMY-UHFFFAOYSA-N
XLogP4.11
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.77
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-chloro-2-methylphenoxy)ethoxy]benzoic acid
CID 43532238
5-chloro-2-[2-(3-chlorophenoxy)ethoxy]benzoic acid
CID 60651656
5-chloro-2-[2-(2,3-dimethylphenoxy)ethoxy]aniline
CID 39399760
5-chloro-2-propoxybenzoic acid;tungsten
CID 58176462
5-chloro-2-[2-(2,5-dichlorophenoxy)ethoxy]benzoic acid
CID 20988301
5-chloro-2-(4-methoxybutoxy)benzoic acid
CID 104646799
5-chloro-2-(3,3-dimethylbutoxy)benzoic acid
CID 61379705
5-chloro-2-ethoxybenzoic acid;tungsten
CID 58176486
5-chloro-2-[2-[2-(dimethylamino)ethoxy]ethoxy]benzoic acid
CID 67057095
2-(2-acetamidoethoxy)-5-chlorobenzoic acid
CID 60676519
5-chloro-2-(2-oxopropoxy)benzoic acid
CID 9118654
5-[(2,3-dimethylphenoxy)methyl]-2-methoxybenzoic acid
CID 65339710

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-(2,3-dimethylphenoxy)ethoxy]benzoic acid?
The IUPAC name of 5-chloro-2-[2-(2,3-dimethylphenoxy)ethoxy]benzoic acid (CID 20988227) is 5-chloro-2-[2-(2,3-dimethylphenoxy)ethoxy]benzoic acid.
What is the SMILES notation for 5-chloro-2-[2-(2,3-dimethylphenoxy)ethoxy]benzoic acid?
The canonical SMILES for 5-chloro-2-[2-(2,3-dimethylphenoxy)ethoxy]benzoic acid is Cc1cccc(OCCOc2ccc(Cl)cc2C(=O)O)c1C.
What is the InChIKey of 5-chloro-2-[2-(2,3-dimethylphenoxy)ethoxy]benzoic acid?
The InChIKey is OANITFRYZNKLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO4/c1-11-4-3-5-15(12(11)2)21-8-9-22-16-7-6-13(18)10-14(16)17(19)20/h3-7,10H,8-9H2,1-2H3,(H,19,20).
What are the key properties of 5-chloro-2-[2-(2,3-dimethylphenoxy)ethoxy]benzoic acid?
5-chloro-2-[2-(2,3-dimethylphenoxy)ethoxy]benzoic acid has a molecular weight of 320.77 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-(2,3-dimethylphenoxy)ethoxy]benzoic acid is sourced from PubChem (CID 20988227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).