4-iodo-3-(pyridin-3-ylmethoxy)benzoic acid

C13H10INO3 — CID 114103651

IUPAC4-iodo-3-(pyridin-3-ylmethoxy)benzoic acid
SMILESO=C(O)c1ccc(I)c(OCc2cccnc2)c1
InChIInChI=1S/C13H10INO3/c14-11-4-3-10(13(16)17)6-12(11)18-8-9-2-1-5-15-7-9/h1-7H,8H2,(H,16,17)
InChIKeyYMBRCVSLJWCXHA-UHFFFAOYSA-N
MW355.13 g/mol
LogP2.96
Rot. Bonds4

About 4-iodo-3-(pyridin-3-ylmethoxy)benzoic acid

4-iodo-3-(pyridin-3-ylmethoxy)benzoic acid (PubChem CID 114103651) has the molecular formula C13H10INO3 and a molecular weight of 355.13 g/mol. Its IUPAC name is 4-iodo-3-(pyridin-3-ylmethoxy)benzoic acid.

Molecular Properties

Compound Name4-iodo-3-(pyridin-3-ylmethoxy)benzoic acid
PubChem CID114103651
Molecular FormulaC13H10INO3
Molecular Weight355.13 g/mol
Exact Mass354.97
IUPAC Name4-iodo-3-(pyridin-3-ylmethoxy)benzoic acid
SMILESO=C(O)c1ccc(I)c(OCc2cccnc2)c1
InChIInChI=1S/C13H10INO3/c14-11-4-3-10(13(16)17)6-12(11)18-8-9-2-1-5-15-7-9/h1-7H,8H2,(H,16,17)
InChIKeyYMBRCVSLJWCXHA-UHFFFAOYSA-N
XLogP2.96
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.13
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-iodo-3-(pyridin-3-ylmethoxy)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-[(3-bromophenyl)methoxy]-4-iodobenzoic acid
CID 114103542
4-[4-(pyridin-3-ylmethoxy)anilino]benzoic acid
CID 70036759
4-(pyridin-3-ylmethoxy)benzoate
CID 40981209
6-(pyridin-3-ylmethoxymethyl)pyridine-3-carboxylic acid
CID 83214712
4-methyl-3-(2-pyridin-3-ylethoxy)benzoic acid
CID 63264970
3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)benzoic acid
CID 16770015
3-[[2-(pyridin-3-ylmethoxy)phenoxy]methyl]pyridine
CID 102197893
3-chloro-4-(2-pyridin-3-ylethoxy)benzoic acid
CID 63264927
4-[2-oxo-2-(pyridin-3-ylmethoxy)ethyl]benzoic acid
CID 121004909
ethyl 3-ethoxy-4-(pyridin-3-ylmethoxy)benzoate
CID 91682643
3-(phenoxymethyl)pyridine;hydrochloride
CID 157085776
3-[[4-(pyridin-3-ylmethoxy)phenoxy]methyl]pyridine
CID 91147542

Frequently Asked Questions

What is the IUPAC name of 4-iodo-3-(pyridin-3-ylmethoxy)benzoic acid?
The IUPAC name of 4-iodo-3-(pyridin-3-ylmethoxy)benzoic acid (CID 114103651) is 4-iodo-3-(pyridin-3-ylmethoxy)benzoic acid.
What is the SMILES notation for 4-iodo-3-(pyridin-3-ylmethoxy)benzoic acid?
The canonical SMILES for 4-iodo-3-(pyridin-3-ylmethoxy)benzoic acid is O=C(O)c1ccc(I)c(OCc2cccnc2)c1.
What is the InChIKey of 4-iodo-3-(pyridin-3-ylmethoxy)benzoic acid?
The InChIKey is YMBRCVSLJWCXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10INO3/c14-11-4-3-10(13(16)17)6-12(11)18-8-9-2-1-5-15-7-9/h1-7H,8H2,(H,16,17).
What are the key properties of 4-iodo-3-(pyridin-3-ylmethoxy)benzoic acid?
4-iodo-3-(pyridin-3-ylmethoxy)benzoic acid has a molecular weight of 355.13 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-3-(pyridin-3-ylmethoxy)benzoic acid is sourced from PubChem (CID 114103651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).