3-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]benzoic acid

C16H14ClNO4 — CID 8707298

IUPAC3-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]benzoic acid
SMILESCc1ccc(NC(=O)COc2cccc(C(=O)O)c2)cc1Cl
InChIInChI=1S/C16H14ClNO4/c1-10-5-6-12(8-14(10)17)18-15(19)9-22-13-4-2-3-11(7-13)16(20)21/h2-8H,9H2,1H3,(H,18,19)(H,20,21)
InChIKeyDSSUCTRLGWRTMQ-UHFFFAOYSA-N
MW319.74 g/mol
LogP3.36
Rot. Bonds5

About 3-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]benzoic acid

3-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]benzoic acid (PubChem CID 8707298) has the molecular formula C16H14ClNO4 and a molecular weight of 319.74 g/mol. Its IUPAC name is 3-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]benzoic acid
PubChem CID8707298
Molecular FormulaC16H14ClNO4
Molecular Weight319.74 g/mol
Exact Mass319.06
IUPAC Name3-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]benzoic acid
SMILESCc1ccc(NC(=O)COc2cccc(C(=O)O)c2)cc1Cl
InChIInChI=1S/C16H14ClNO4/c1-10-5-6-12(8-14(10)17)18-15(19)9-22-13-4-2-3-11(7-13)16(20)21/h2-8H,9H2,1H3,(H,18,19)(H,20,21)
InChIKeyDSSUCTRLGWRTMQ-UHFFFAOYSA-N
XLogP3.36
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.74
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]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

3-[2-(3,4-dimethylanilino)-2-oxoethoxy]benzoic acid
CID 45417235
N-(3-chloro-4-methylphenyl)-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 100757579
N-(3-chloro-4-methylphenyl)-2-(3-hexoxyphenoxy)acetamide
CID 4733300
3-[2-(4-fluoroanilino)-2-oxoethoxy]benzoic acid
CID 900818
3-[2-(2-methylanilino)-2-oxoethoxy]benzoic acid
CID 3420785
N-(3-chloro-4-methylphenyl)-2-quinolin-6-yloxyacetamide
CID 112978684
2-(3-acetylphenoxy)-N-(4-methylphenyl)acetamide
CID 2616941
2-(4-chloro-2,6-dimethylphenoxy)-N-(3-chloro-4-methylphenyl)acetamide
CID 7900401
N-(4-acetamidophenyl)-2-(3-acetylphenoxy)acetamide
CID 2627260
N-(3-chloro-4-cyanophenyl)-2-(3,4-dimethylphenoxy)acetamide
CID 2103781
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-phenoxypropanoate
CID 7841565
N-[6-(3-chloro-4-methylanilino)pyridazin-3-yl]-2-phenoxyacetamide
CID 113047782

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]benzoic acid?
The IUPAC name of 3-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]benzoic acid (CID 8707298) is 3-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]benzoic acid.
What is the SMILES notation for 3-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]benzoic acid?
The canonical SMILES for 3-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]benzoic acid is Cc1ccc(NC(=O)COc2cccc(C(=O)O)c2)cc1Cl.
What is the InChIKey of 3-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]benzoic acid?
The InChIKey is DSSUCTRLGWRTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO4/c1-10-5-6-12(8-14(10)17)18-15(19)9-22-13-4-2-3-11(7-13)16(20)21/h2-8H,9H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 3-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]benzoic acid?
3-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]benzoic acid has a molecular weight of 319.74 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]benzoic acid is sourced from PubChem (CID 8707298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).