5-chloro-2-[2-[2-(dimethylamino)ethoxy]ethoxy]benzoic acid

C13H18ClNO4 — CID 67057095

IUPAC5-chloro-2-[2-[2-(dimethylamino)ethoxy]ethoxy]benzoic acid
SMILESCN(C)CCOCCOc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C13H18ClNO4/c1-15(2)5-6-18-7-8-19-12-4-3-10(14)9-11(12)13(16)17/h3-4,9H,5-8H2,1-2H3,(H,16,17)
InChIKeyGAYCCNOPPIUQAE-UHFFFAOYSA-N
MW287.74 g/mol
LogP2.00
Rot. Bonds8

About 5-chloro-2-[2-[2-(dimethylamino)ethoxy]ethoxy]benzoic acid

5-chloro-2-[2-[2-(dimethylamino)ethoxy]ethoxy]benzoic acid (PubChem CID 67057095) has the molecular formula C13H18ClNO4 and a molecular weight of 287.74 g/mol. Its IUPAC name is 5-chloro-2-[2-[2-(dimethylamino)ethoxy]ethoxy]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[2-[2-(dimethylamino)ethoxy]ethoxy]benzoic acid
PubChem CID67057095
Molecular FormulaC13H18ClNO4
Molecular Weight287.74 g/mol
Exact Mass287.09
IUPAC Name5-chloro-2-[2-[2-(dimethylamino)ethoxy]ethoxy]benzoic acid
SMILESCN(C)CCOCCOc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C13H18ClNO4/c1-15(2)5-6-18-7-8-19-12-4-3-10(14)9-11(12)13(16)17/h3-4,9H,5-8H2,1-2H3,(H,16,17)
InChIKeyGAYCCNOPPIUQAE-UHFFFAOYSA-N
XLogP2.00
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.74
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
1-[5-chloro-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethanone
CID 104563243
5-chloro-2-ethoxybenzoic acid;tungsten
CID 58176486
5-chloro-2-[2-(3-chlorophenoxy)ethoxy]benzoic acid
CID 60651656
5-chloro-2-[2-(2,3-dimethylphenoxy)ethoxy]benzoic acid
CID 20988227
2-(2-acetamidoethoxy)-5-chlorobenzoic acid
CID 60676519
5-chloro-2-(2-oxopropoxy)benzoic acid
CID 9118654
2-(3-acetamidopropoxy)-5-chlorobenzoic acid
CID 67057090
5-chloro-2-[2-hydroxy-3-(2-methoxyethoxy)propoxy]benzoic acid
CID 106988297

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-[2-(dimethylamino)ethoxy]ethoxy]benzoic acid?
The IUPAC name of 5-chloro-2-[2-[2-(dimethylamino)ethoxy]ethoxy]benzoic acid (CID 67057095) is 5-chloro-2-[2-[2-(dimethylamino)ethoxy]ethoxy]benzoic acid.
What is the SMILES notation for 5-chloro-2-[2-[2-(dimethylamino)ethoxy]ethoxy]benzoic acid?
The canonical SMILES for 5-chloro-2-[2-[2-(dimethylamino)ethoxy]ethoxy]benzoic acid is CN(C)CCOCCOc1ccc(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-2-[2-[2-(dimethylamino)ethoxy]ethoxy]benzoic acid?
The InChIKey is GAYCCNOPPIUQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4/c1-15(2)5-6-18-7-8-19-12-4-3-10(14)9-11(12)13(16)17/h3-4,9H,5-8H2,1-2H3,(H,16,17).
What are the key properties of 5-chloro-2-[2-[2-(dimethylamino)ethoxy]ethoxy]benzoic acid?
5-chloro-2-[2-[2-(dimethylamino)ethoxy]ethoxy]benzoic acid has a molecular weight of 287.74 g/mol, XLogP of 2.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-[2-(dimethylamino)ethoxy]ethoxy]benzoic acid is sourced from PubChem (CID 67057095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).