3,5-dichloro-2-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]oxybenzoic acid

C13H15Cl2NO5 — CID 43516100

IUPAC3,5-dichloro-2-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]oxybenzoic acid
SMILESCOCCNC(=O)C(C)Oc1c(Cl)cc(Cl)cc1C(=O)O
InChIInChI=1S/C13H15Cl2NO5/c1-7(12(17)16-3-4-20-2)21-11-9(13(18)19)5-8(14)6-10(11)15/h5-7H,3-4H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyFPGMJRUZAYSMPH-UHFFFAOYSA-N
MW336.17 g/mol
LogP2.22
Rot. Bonds7

About 3,5-dichloro-2-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]oxybenzoic acid

3,5-dichloro-2-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]oxybenzoic acid (PubChem CID 43516100) has the molecular formula C13H15Cl2NO5 and a molecular weight of 336.17 g/mol. Its IUPAC name is 3,5-dichloro-2-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name3,5-dichloro-2-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]oxybenzoic acid
PubChem CID43516100
Molecular FormulaC13H15Cl2NO5
Molecular Weight336.17 g/mol
Exact Mass335.03
IUPAC Name3,5-dichloro-2-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]oxybenzoic acid
SMILESCOCCNC(=O)C(C)Oc1c(Cl)cc(Cl)cc1C(=O)O
InChIInChI=1S/C13H15Cl2NO5/c1-7(12(17)16-3-4-20-2)21-11-9(13(18)19)5-8(14)6-10(11)15/h5-7H,3-4H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyFPGMJRUZAYSMPH-UHFFFAOYSA-N
XLogP2.22
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.17
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,5-dichloro-2-(2-methoxyethoxy)benzoic acid
CID 43516035
3,5-dichloro-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)oxybenzoic acid
CID 43516097
2-[2-(aminomethyl)-6-chlorophenoxy]-N-(2-methoxyethyl)propanamide
CID 112607554
3,5-dichloro-2-[2-oxo-2-(propan-2-ylamino)ethoxy]benzoic acid
CID 43516130
2-amino-3-methoxy-N-[2-(2,4,6-trichlorophenoxy)ethyl]propanamide
CID 120991939
2-(2,3-dichlorophenoxy)-N-(2-methoxyethyl)propanamide
CID 46452752
2-[2-(2-aminopropyl)-6-chlorophenoxy]-N-(2-methoxyethyl)propanamide
CID 115958326
(2S)-N-(2-methoxyethyl)-2-phenoxypropanamide
CID 2162450
3-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]oxypyridine-4-carboxylic acid
CID 81445637
2-[2,4-dichloro-6-(methylaminomethyl)phenoxy]-N-propylpropanamide
CID 43515713
2-[2,4-dichloro-6-(ethylaminomethyl)phenoxy]-N-ethylpropanamide
CID 43515771
3,5-dichloro-2-[2-(cyanomethylamino)-2-oxoethoxy]benzoic acid
CID 43516070

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-2-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]oxybenzoic acid?
The IUPAC name of 3,5-dichloro-2-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]oxybenzoic acid (CID 43516100) is 3,5-dichloro-2-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]oxybenzoic acid.
What is the SMILES notation for 3,5-dichloro-2-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]oxybenzoic acid?
The canonical SMILES for 3,5-dichloro-2-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]oxybenzoic acid is COCCNC(=O)C(C)Oc1c(Cl)cc(Cl)cc1C(=O)O.
What is the InChIKey of 3,5-dichloro-2-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]oxybenzoic acid?
The InChIKey is FPGMJRUZAYSMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO5/c1-7(12(17)16-3-4-20-2)21-11-9(13(18)19)5-8(14)6-10(11)15/h5-7H,3-4H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 3,5-dichloro-2-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]oxybenzoic acid?
3,5-dichloro-2-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]oxybenzoic acid has a molecular weight of 336.17 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-2-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]oxybenzoic acid is sourced from PubChem (CID 43516100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).