2-chloro-6-[4-(dimethylamino)-4-oxobutoxy]benzoic acid

C13H16ClNO4 — CID 113276802

IUPAC2-chloro-6-[4-(dimethylamino)-4-oxobutoxy]benzoic acid
SMILESCN(C)C(=O)CCCOc1cccc(Cl)c1C(=O)O
InChIInChI=1S/C13H16ClNO4/c1-15(2)11(16)7-4-8-19-10-6-3-5-9(14)12(10)13(17)18/h3,5-6H,4,7-8H2,1-2H3,(H,17,18)
InChIKeyWORRXNBSLFYRME-UHFFFAOYSA-N
MW285.73 g/mol
LogP2.29
Rot. Bonds6

About 2-chloro-6-[4-(dimethylamino)-4-oxobutoxy]benzoic acid

2-chloro-6-[4-(dimethylamino)-4-oxobutoxy]benzoic acid (PubChem CID 113276802) has the molecular formula C13H16ClNO4 and a molecular weight of 285.73 g/mol. Its IUPAC name is 2-chloro-6-[4-(dimethylamino)-4-oxobutoxy]benzoic acid.

Molecular Properties

Compound Name2-chloro-6-[4-(dimethylamino)-4-oxobutoxy]benzoic acid
PubChem CID113276802
Molecular FormulaC13H16ClNO4
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC Name2-chloro-6-[4-(dimethylamino)-4-oxobutoxy]benzoic acid
SMILESCN(C)C(=O)CCCOc1cccc(Cl)c1C(=O)O
InChIInChI=1S/C13H16ClNO4/c1-15(2)11(16)7-4-8-19-10-6-3-5-9(14)12(10)13(17)18/h3,5-6H,4,7-8H2,1-2H3,(H,17,18)
InChIKeyWORRXNBSLFYRME-UHFFFAOYSA-N
XLogP2.29
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-chloro-6-[4-(dimethylamino)-4-oxobutoxy]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-6-(6-ethoxy-6-oxohexoxy)benzoic acid
CID 114320250
2-chloro-6-(2-phenoxyethoxy)benzoic acid
CID 28604962
4-[(2-chloro-3-pyridinyl)oxy]-N,N-dimethylbutanamide
CID 65101759
2-chloro-6-(2-ethylsulfonylethoxy)benzoic acid
CID 113276812
2-chloro-6-(ethoxymethoxy)benzoic acid
CID 114320348
N,N-dimethyl-4-naphthalen-1-yloxybutanamide
CID 60769263
2-(2-carbamothioyl-3-chlorophenoxy)-N,N-dimethylacetamide
CID 113277323
[4-(dimethylamino)-4-oxobutyl] 2-amino-6-ethoxybenzoate
CID 81394218
2-chloro-6-(2-methylpropoxy)benzoic acid
CID 19005159
3-[3-chloro-2-(ethylaminomethyl)phenoxy]-N,N-dimethylpropanamide
CID 114318944
2-(2-chlorophenoxy)-N,N-dimethylacetamide
CID 28639790
2-(2,6-dichlorophenoxy)-N,N-dimethylacetamide
CID 78765476

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[4-(dimethylamino)-4-oxobutoxy]benzoic acid?
The IUPAC name of 2-chloro-6-[4-(dimethylamino)-4-oxobutoxy]benzoic acid (CID 113276802) is 2-chloro-6-[4-(dimethylamino)-4-oxobutoxy]benzoic acid.
What is the SMILES notation for 2-chloro-6-[4-(dimethylamino)-4-oxobutoxy]benzoic acid?
The canonical SMILES for 2-chloro-6-[4-(dimethylamino)-4-oxobutoxy]benzoic acid is CN(C)C(=O)CCCOc1cccc(Cl)c1C(=O)O.
What is the InChIKey of 2-chloro-6-[4-(dimethylamino)-4-oxobutoxy]benzoic acid?
The InChIKey is WORRXNBSLFYRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4/c1-15(2)11(16)7-4-8-19-10-6-3-5-9(14)12(10)13(17)18/h3,5-6H,4,7-8H2,1-2H3,(H,17,18).
What are the key properties of 2-chloro-6-[4-(dimethylamino)-4-oxobutoxy]benzoic acid?
2-chloro-6-[4-(dimethylamino)-4-oxobutoxy]benzoic acid has a molecular weight of 285.73 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[4-(dimethylamino)-4-oxobutoxy]benzoic acid is sourced from PubChem (CID 113276802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).