3-(3-imidazol-1-ylpropoxy)-4-iodobenzoic acid

C13H13IN2O3 — CID 114103565

IUPAC3-(3-imidazol-1-ylpropoxy)-4-iodobenzoic acid
SMILESO=C(O)c1ccc(I)c(OCCCn2ccnc2)c1
InChIInChI=1S/C13H13IN2O3/c14-11-3-2-10(13(17)18)8-12(11)19-7-1-5-16-6-4-15-9-16/h2-4,6,8-9H,1,5,7H2,(H,17,18)
InChIKeyQYKNFSFUOBLBMH-UHFFFAOYSA-N
MW372.16 g/mol
LogP2.65
Rot. Bonds6

About 3-(3-imidazol-1-ylpropoxy)-4-iodobenzoic acid

3-(3-imidazol-1-ylpropoxy)-4-iodobenzoic acid (PubChem CID 114103565) has the molecular formula C13H13IN2O3 and a molecular weight of 372.16 g/mol. Its IUPAC name is 3-(3-imidazol-1-ylpropoxy)-4-iodobenzoic acid.

Molecular Properties

Compound Name3-(3-imidazol-1-ylpropoxy)-4-iodobenzoic acid
PubChem CID114103565
Molecular FormulaC13H13IN2O3
Molecular Weight372.16 g/mol
Exact Mass372.00
IUPAC Name3-(3-imidazol-1-ylpropoxy)-4-iodobenzoic acid
SMILESO=C(O)c1ccc(I)c(OCCCn2ccnc2)c1
InChIInChI=1S/C13H13IN2O3/c14-11-3-2-10(13(17)18)8-12(11)19-7-1-5-16-6-4-15-9-16/h2-4,6,8-9H,1,5,7H2,(H,17,18)
InChIKeyQYKNFSFUOBLBMH-UHFFFAOYSA-N
XLogP2.65
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.16
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(3-imidazol-1-ylpropoxy)-4-iodobenzoic 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-fluoro-4-(3-imidazol-1-ylpropoxy)benzoic acid
CID 107689821
4-(3-imidazol-1-ylpropoxy)-3-methoxybenzoic acid
CID 61494840
3-ethoxy-4-(3-imidazol-1-ylpropoxy)benzoic acid
CID 61492893
4-iodo-3-(3-pyrrolidin-1-ylpropoxy)benzoic acid
CID 114103663
4-iodo-3-[3-(1,3,5-trimethylpyrazol-4-yl)propoxy]benzoic acid
CID 164792026
1-[3-(4-iodo-2-methylphenoxy)propyl]imidazole
CID 2995325
4-amino-3-(3-imidazol-1-ylpropylamino)benzoic acid
CID 82784816
4-(2-imidazol-1-ylethoxy)-3,5-dimethylbenzoic acid
CID 28932799
2-[[3-imidazol-1-ylpropyl(methyl)amino]methyl]pyridine-4-carboxylic acid
CID 126755730
1-[4-(4-chlorophenoxy)butyl]imidazole
CID 2843495
1-[4-(4-fluorophenoxy)butyl]imidazole
CID 31196577
1-[4-(2-phenylmethoxyphenoxy)butyl]imidazole
CID 2995500

Frequently Asked Questions

What is the IUPAC name of 3-(3-imidazol-1-ylpropoxy)-4-iodobenzoic acid?
The IUPAC name of 3-(3-imidazol-1-ylpropoxy)-4-iodobenzoic acid (CID 114103565) is 3-(3-imidazol-1-ylpropoxy)-4-iodobenzoic acid.
What is the SMILES notation for 3-(3-imidazol-1-ylpropoxy)-4-iodobenzoic acid?
The canonical SMILES for 3-(3-imidazol-1-ylpropoxy)-4-iodobenzoic acid is O=C(O)c1ccc(I)c(OCCCn2ccnc2)c1.
What is the InChIKey of 3-(3-imidazol-1-ylpropoxy)-4-iodobenzoic acid?
The InChIKey is QYKNFSFUOBLBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13IN2O3/c14-11-3-2-10(13(17)18)8-12(11)19-7-1-5-16-6-4-15-9-16/h2-4,6,8-9H,1,5,7H2,(H,17,18).
What are the key properties of 3-(3-imidazol-1-ylpropoxy)-4-iodobenzoic acid?
3-(3-imidazol-1-ylpropoxy)-4-iodobenzoic acid has a molecular weight of 372.16 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-imidazol-1-ylpropoxy)-4-iodobenzoic acid is sourced from PubChem (CID 114103565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).