5-chloro-3-[[chloro(2-methoxyethyl)amino]methyl]-2-methoxybenzoic acid

C12H15Cl2NO4 — CID 171074177

IUPAC5-chloro-3-[[chloro(2-methoxyethyl)amino]methyl]-2-methoxybenzoic acid
SMILESCOCCN(Cl)Cc1cc(Cl)cc(C(=O)O)c1OC
InChIInChI=1S/C12H15Cl2NO4/c1-18-4-3-15(14)7-8-5-9(13)6-10(12(16)17)11(8)19-2/h5-6H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyOMUROCILOLDFKL-UHFFFAOYSA-N
MW308.16 g/mol
LogP2.65
Rot. Bonds7

About 5-chloro-3-[[chloro(2-methoxyethyl)amino]methyl]-2-methoxybenzoic acid

5-chloro-3-[[chloro(2-methoxyethyl)amino]methyl]-2-methoxybenzoic acid (PubChem CID 171074177) has the molecular formula C12H15Cl2NO4 and a molecular weight of 308.16 g/mol. Its IUPAC name is 5-chloro-3-[[chloro(2-methoxyethyl)amino]methyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-chloro-3-[[chloro(2-methoxyethyl)amino]methyl]-2-methoxybenzoic acid
PubChem CID171074177
Molecular FormulaC12H15Cl2NO4
Molecular Weight308.16 g/mol
Exact Mass307.04
IUPAC Name5-chloro-3-[[chloro(2-methoxyethyl)amino]methyl]-2-methoxybenzoic acid
SMILESCOCCN(Cl)Cc1cc(Cl)cc(C(=O)O)c1OC
InChIInChI=1S/C12H15Cl2NO4/c1-18-4-3-15(14)7-8-5-9(13)6-10(12(16)17)11(8)19-2/h5-6H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyOMUROCILOLDFKL-UHFFFAOYSA-N
XLogP2.65
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.16
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-methoxy-3-(methoxymethyl)benzoic acid
CID 83894548
3-[bis(2-methoxyethyl)carbamoyl]-5-chloro-2-methoxybenzoic acid
CID 171074357
3,5-dichloro-2-(2-methoxyethoxy)benzoic acid
CID 43516035
5-chloro-3-(dimethylamino)-2-methoxybenzoic acid
CID 10728138
5-chloro-2-methoxy-3-nitrobenzoic acid
CID 43449069
5-chloro-2-methoxy-3-(2-morpholin-4-ylethyl)benzoic acid;ethane
CID 171074585
5-chloro-3-methoxy-2-(methoxymethoxy)benzoic acid
CID 104665647
5-chloro-3-[ethyl(methyl)sulfamoyl]-2-methoxybenzoic acid
CID 43510560
5-chloro-3-methoxy-2-pentan-3-yloxybenzoic acid
CID 104665804
5-iodo-2-methoxy-3-(2-methoxyethoxymethyl)benzoic acid
CID 171074307
5-chloro-2-methoxy-3-(2-methylsulfonylethylsulfonyl)benzoic acid
CID 60916346
5-chloro-3-[ethyl(2-methoxyethyl)sulfamoyl]-2-fluorobenzoic acid
CID 61446481

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[[chloro(2-methoxyethyl)amino]methyl]-2-methoxybenzoic acid?
The IUPAC name of 5-chloro-3-[[chloro(2-methoxyethyl)amino]methyl]-2-methoxybenzoic acid (CID 171074177) is 5-chloro-3-[[chloro(2-methoxyethyl)amino]methyl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-chloro-3-[[chloro(2-methoxyethyl)amino]methyl]-2-methoxybenzoic acid?
The canonical SMILES for 5-chloro-3-[[chloro(2-methoxyethyl)amino]methyl]-2-methoxybenzoic acid is COCCN(Cl)Cc1cc(Cl)cc(C(=O)O)c1OC.
What is the InChIKey of 5-chloro-3-[[chloro(2-methoxyethyl)amino]methyl]-2-methoxybenzoic acid?
The InChIKey is OMUROCILOLDFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO4/c1-18-4-3-15(14)7-8-5-9(13)6-10(12(16)17)11(8)19-2/h5-6H,3-4,7H2,1-2H3,(H,16,17).
What are the key properties of 5-chloro-3-[[chloro(2-methoxyethyl)amino]methyl]-2-methoxybenzoic acid?
5-chloro-3-[[chloro(2-methoxyethyl)amino]methyl]-2-methoxybenzoic acid has a molecular weight of 308.16 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[[chloro(2-methoxyethyl)amino]methyl]-2-methoxybenzoic acid is sourced from PubChem (CID 171074177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).