2-(3-acetamidopropoxy)-5-chlorobenzoic acid

C12H14ClNO4 — CID 67057090

IUPAC2-(3-acetamidopropoxy)-5-chlorobenzoic acid
SMILESCC(=O)NCCCOc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C12H14ClNO4/c1-8(15)14-5-2-6-18-11-4-3-9(13)7-10(11)12(16)17/h3-4,7H,2,5-6H2,1H3,(H,14,15)(H,16,17)
InChIKeyMYDICSHREHEQQX-UHFFFAOYSA-N
MW271.70 g/mol
LogP1.94
Rot. Bonds6

About 2-(3-acetamidopropoxy)-5-chlorobenzoic acid

2-(3-acetamidopropoxy)-5-chlorobenzoic acid (PubChem CID 67057090) has the molecular formula C12H14ClNO4 and a molecular weight of 271.70 g/mol. Its IUPAC name is 2-(3-acetamidopropoxy)-5-chlorobenzoic acid.

Molecular Properties

Compound Name2-(3-acetamidopropoxy)-5-chlorobenzoic acid
PubChem CID67057090
Molecular FormulaC12H14ClNO4
Molecular Weight271.70 g/mol
Exact Mass271.06
IUPAC Name2-(3-acetamidopropoxy)-5-chlorobenzoic acid
SMILESCC(=O)NCCCOc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C12H14ClNO4/c1-8(15)14-5-2-6-18-11-4-3-9(13)7-10(11)12(16)17/h3-4,7H,2,5-6H2,1H3,(H,14,15)(H,16,17)
InChIKeyMYDICSHREHEQQX-UHFFFAOYSA-N
XLogP1.94
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3-acetamidopropoxy)-5-chlorobenzoic 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-(2-acetamidoethoxy)-5-chlorobenzoic acid
CID 60676519
5-chloro-2-(4-methoxybutoxy)benzoic acid
CID 104646799
5-chloro-2-(2-oxopropoxy)benzoic acid
CID 9118654
2-[2-(2-acetylhydrazinyl)-2-oxoethoxy]-5-chlorobenzoic acid
CID 60676595
5-chloro-2-(3,3-dimethylbutoxy)benzoic acid
CID 61379705
5-chloro-2-propoxybenzoic acid;tungsten
CID 58176462
5-chloro-2-[2-(2,5-dichlorophenoxy)ethoxy]benzoic acid
CID 20988301
4-[(5-chloro-2-propoxybenzoyl)amino]butanoic acid
CID 119170646
N-[2-[3-(4-bromo-2-chlorophenoxy)propylcarbamoylamino]ethyl]acetamide
CID 108882534
3-acetamidopropyl 4-chloro-2-methoxybenzoate
CID 60598323
N-(3-aminopropyl)-5-chloro-2-(2-methoxyethoxy)benzamide;hydrochloride
CID 119405795
3-(2-amino-4-chlorophenoxy)propylcarbamic acid
CID 18449141

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetamidopropoxy)-5-chlorobenzoic acid?
The IUPAC name of 2-(3-acetamidopropoxy)-5-chlorobenzoic acid (CID 67057090) is 2-(3-acetamidopropoxy)-5-chlorobenzoic acid.
What is the SMILES notation for 2-(3-acetamidopropoxy)-5-chlorobenzoic acid?
The canonical SMILES for 2-(3-acetamidopropoxy)-5-chlorobenzoic acid is CC(=O)NCCCOc1ccc(Cl)cc1C(=O)O.
What is the InChIKey of 2-(3-acetamidopropoxy)-5-chlorobenzoic acid?
The InChIKey is MYDICSHREHEQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4/c1-8(15)14-5-2-6-18-11-4-3-9(13)7-10(11)12(16)17/h3-4,7H,2,5-6H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-(3-acetamidopropoxy)-5-chlorobenzoic acid?
2-(3-acetamidopropoxy)-5-chlorobenzoic acid has a molecular weight of 271.70 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetamidopropoxy)-5-chlorobenzoic acid is sourced from PubChem (CID 67057090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).