3-chloro-4-[2-(3-methoxypropoxy)ethoxymethyl]benzoic acid

C14H19ClO5 — CID 103175941

IUPAC3-chloro-4-[2-(3-methoxypropoxy)ethoxymethyl]benzoic acid
SMILESCOCCCOCCOCc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C14H19ClO5/c1-18-5-2-6-19-7-8-20-10-12-4-3-11(14(16)17)9-13(12)15/h3-4,9H,2,5-8,10H2,1H3,(H,16,17)
InChIKeyWTNGTCSACKHOEX-UHFFFAOYSA-N
MW302.75 g/mol
LogP2.61
Rot. Bonds10

About 3-chloro-4-[2-(3-methoxypropoxy)ethoxymethyl]benzoic acid

3-chloro-4-[2-(3-methoxypropoxy)ethoxymethyl]benzoic acid (PubChem CID 103175941) has the molecular formula C14H19ClO5 and a molecular weight of 302.75 g/mol. Its IUPAC name is 3-chloro-4-[2-(3-methoxypropoxy)ethoxymethyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[2-(3-methoxypropoxy)ethoxymethyl]benzoic acid
PubChem CID103175941
Molecular FormulaC14H19ClO5
Molecular Weight302.75 g/mol
Exact Mass302.09
IUPAC Name3-chloro-4-[2-(3-methoxypropoxy)ethoxymethyl]benzoic acid
SMILESCOCCCOCCOCc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C14H19ClO5/c1-18-5-2-6-19-7-8-20-10-12-4-3-11(14(16)17)9-13(12)15/h3-4,9H,2,5-8,10H2,1H3,(H,16,17)
InChIKeyWTNGTCSACKHOEX-UHFFFAOYSA-N
XLogP2.61
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.75
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-chloro-4-[2-(3-methoxypropoxy)ethoxymethyl]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-chloro-4-(3-hydroxypropoxymethyl)benzoic acid
CID 102670177
4-(but-3-enoxymethyl)-3-chlorobenzoic acid
CID 102670104
3-chloro-4-[3-(2-methoxyethoxy)propoxymethyl]benzonitrile
CID 103402453
3-chloro-4-(4-methoxybutoxy)benzoic acid
CID 104646800
3-amino-4-[2-(3-methoxypropoxy)ethoxymethyl]benzamide
CID 103176862
3-[2-(3-methoxypropoxy)ethoxy]-4-methylbenzoic acid
CID 103177358
4-[[bis(2-methoxyethyl)amino]methyl]-3-chlorobenzoic acid
CID 102669921
3-methoxy-4-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 103408909
3-amino-4-[3-(2-methoxyethoxy)propoxymethyl]benzamide
CID 103401297
4-[2-[2-(3-methoxypropoxy)ethoxy]ethoxy]benzoic acid
CID 103175922
4-(3-aminopropoxymethyl)-3-chlorobenzamide
CID 102668854
1-(3,4-dichlorophenyl)-5-(2-methoxyethoxy)pentan-1-one
CID 70626550

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-(3-methoxypropoxy)ethoxymethyl]benzoic acid?
The IUPAC name of 3-chloro-4-[2-(3-methoxypropoxy)ethoxymethyl]benzoic acid (CID 103175941) is 3-chloro-4-[2-(3-methoxypropoxy)ethoxymethyl]benzoic acid.
What is the SMILES notation for 3-chloro-4-[2-(3-methoxypropoxy)ethoxymethyl]benzoic acid?
The canonical SMILES for 3-chloro-4-[2-(3-methoxypropoxy)ethoxymethyl]benzoic acid is COCCCOCCOCc1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 3-chloro-4-[2-(3-methoxypropoxy)ethoxymethyl]benzoic acid?
The InChIKey is WTNGTCSACKHOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO5/c1-18-5-2-6-19-7-8-20-10-12-4-3-11(14(16)17)9-13(12)15/h3-4,9H,2,5-8,10H2,1H3,(H,16,17).
What are the key properties of 3-chloro-4-[2-(3-methoxypropoxy)ethoxymethyl]benzoic acid?
3-chloro-4-[2-(3-methoxypropoxy)ethoxymethyl]benzoic acid has a molecular weight of 302.75 g/mol, XLogP of 2.61, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-(3-methoxypropoxy)ethoxymethyl]benzoic acid is sourced from PubChem (CID 103175941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).