3-chloro-5-methoxy-4-[2-(2-methoxyethylamino)-2-oxoethoxy]benzoic acid

C13H16ClNO6 — CID 61487582

IUPAC3-chloro-5-methoxy-4-[2-(2-methoxyethylamino)-2-oxoethoxy]benzoic acid
SMILESCOCCNC(=O)COc1c(Cl)cc(C(=O)O)cc1OC
InChIInChI=1S/C13H16ClNO6/c1-19-4-3-15-11(16)7-21-12-9(14)5-8(13(17)18)6-10(12)20-2/h5-6H,3-4,7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyVZKKBXWAAKCADI-UHFFFAOYSA-N
MW317.73 g/mol
LogP1.19
Rot. Bonds8

About 3-chloro-5-methoxy-4-[2-(2-methoxyethylamino)-2-oxoethoxy]benzoic acid

3-chloro-5-methoxy-4-[2-(2-methoxyethylamino)-2-oxoethoxy]benzoic acid (PubChem CID 61487582) has the molecular formula C13H16ClNO6 and a molecular weight of 317.73 g/mol. Its IUPAC name is 3-chloro-5-methoxy-4-[2-(2-methoxyethylamino)-2-oxoethoxy]benzoic acid.

Molecular Properties

Compound Name3-chloro-5-methoxy-4-[2-(2-methoxyethylamino)-2-oxoethoxy]benzoic acid
PubChem CID61487582
Molecular FormulaC13H16ClNO6
Molecular Weight317.73 g/mol
Exact Mass317.07
IUPAC Name3-chloro-5-methoxy-4-[2-(2-methoxyethylamino)-2-oxoethoxy]benzoic acid
SMILESCOCCNC(=O)COc1c(Cl)cc(C(=O)O)cc1OC
InChIInChI=1S/C13H16ClNO6/c1-19-4-3-15-11(16)7-21-12-9(14)5-8(13(17)18)6-10(12)20-2/h5-6H,3-4,7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyVZKKBXWAAKCADI-UHFFFAOYSA-N
XLogP1.19
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.73
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-[2-(2-cyanoethylamino)-2-oxoethoxy]-5-methoxybenzoic acid
CID 28898071
2-[4-(aminomethyl)-2-chloro-6-methoxyphenoxy]-N-(2-methoxyethyl)acetamide
CID 61487525
2-(2-chloro-4-formyl-6-methoxyphenoxy)-N-(2-methoxyethyl)acetamide
CID 43589731
4-[2-(tert-butylamino)-2-oxoethoxy]-3-chloro-5-methoxybenzoic acid
CID 28898119
4-[2-(carbamoylamino)-2-oxoethoxy]-3-chloro-5-methoxybenzoic acid
CID 28898007
4-[2-(butan-2-ylamino)-2-oxoethoxy]-3-chloro-5-methoxybenzoic acid
CID 43114925
2-[4-(aminomethyl)-2-chloro-6-methoxyphenoxy]-N-(3-methoxypropyl)acetamide
CID 61486427
3-chloro-4-(cyanomethoxy)-5-methoxybenzoic acid
CID 28898022
3-chloro-4-(ethoxymethoxy)-5-methoxybenzoic acid
CID 65369806
3,5-dichloro-4-(2-methoxyethylcarbamoylamino)benzoic acid
CID 82830151
3-chloro-5-methoxy-4-propoxy-N-propylbenzamide
CID 7333465
[2-oxo-2-(propylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate
CID 17497937

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-methoxy-4-[2-(2-methoxyethylamino)-2-oxoethoxy]benzoic acid?
The IUPAC name of 3-chloro-5-methoxy-4-[2-(2-methoxyethylamino)-2-oxoethoxy]benzoic acid (CID 61487582) is 3-chloro-5-methoxy-4-[2-(2-methoxyethylamino)-2-oxoethoxy]benzoic acid.
What is the SMILES notation for 3-chloro-5-methoxy-4-[2-(2-methoxyethylamino)-2-oxoethoxy]benzoic acid?
The canonical SMILES for 3-chloro-5-methoxy-4-[2-(2-methoxyethylamino)-2-oxoethoxy]benzoic acid is COCCNC(=O)COc1c(Cl)cc(C(=O)O)cc1OC.
What is the InChIKey of 3-chloro-5-methoxy-4-[2-(2-methoxyethylamino)-2-oxoethoxy]benzoic acid?
The InChIKey is VZKKBXWAAKCADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO6/c1-19-4-3-15-11(16)7-21-12-9(14)5-8(13(17)18)6-10(12)20-2/h5-6H,3-4,7H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3-chloro-5-methoxy-4-[2-(2-methoxyethylamino)-2-oxoethoxy]benzoic acid?
3-chloro-5-methoxy-4-[2-(2-methoxyethylamino)-2-oxoethoxy]benzoic acid has a molecular weight of 317.73 g/mol, XLogP of 1.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-methoxy-4-[2-(2-methoxyethylamino)-2-oxoethoxy]benzoic acid is sourced from PubChem (CID 61487582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).