4-amino-3-(3-iodophenoxy)benzoic acid

C13H10INO3 — CID 82796588

IUPAC4-amino-3-(3-iodophenoxy)benzoic acid
SMILESNc1ccc(C(=O)O)cc1Oc1cccc(I)c1
InChIInChI=1S/C13H10INO3/c14-9-2-1-3-10(7-9)18-12-6-8(13(16)17)4-5-11(12)15/h1-7H,15H2,(H,16,17)
InChIKeyBEQBXJKOSXOBPK-UHFFFAOYSA-N
MW355.13 g/mol
LogP3.36
Rot. Bonds3

About 4-amino-3-(3-iodophenoxy)benzoic acid

4-amino-3-(3-iodophenoxy)benzoic acid (PubChem CID 82796588) has the molecular formula C13H10INO3 and a molecular weight of 355.13 g/mol. Its IUPAC name is 4-amino-3-(3-iodophenoxy)benzoic acid.

Molecular Properties

Compound Name4-amino-3-(3-iodophenoxy)benzoic acid
PubChem CID82796588
Molecular FormulaC13H10INO3
Molecular Weight355.13 g/mol
Exact Mass354.97
IUPAC Name4-amino-3-(3-iodophenoxy)benzoic acid
SMILESNc1ccc(C(=O)O)cc1Oc1cccc(I)c1
InChIInChI=1S/C13H10INO3/c14-9-2-1-3-10(7-9)18-12-6-8(13(16)17)4-5-11(12)15/h1-7H,15H2,(H,16,17)
InChIKeyBEQBXJKOSXOBPK-UHFFFAOYSA-N
XLogP3.36
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.13
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-(4-carbamoylphenoxy)benzoic acid
CID 82796681
4-[4-amino-3-(4-carboxyphenoxy)phenoxy]benzoic acid
CID 122388831
3,4-diphenoxybenzoic acid
CID 70590459
5-chloro-6-(3-iodophenoxy)pyridine-3-carboxylic acid
CID 43144816
4-amino-N-methyl-3-phenoxybenzamide
CID 63357107
4-amino-N-methyl-3-(3-methylphenoxy)benzamide
CID 63357062
4-amino-3-methoxybenzoic acid;ethane
CID 91282219
4-amino-3-[(2-methyl-3-pyridinyl)oxy]benzoic acid
CID 82795845
4-amino-3-(carboxymethoxy)benzoic acid
CID 11310358
3-amino-4-(4-carboxyphenoxy)benzoic acid
CID 54426236
5-chloro-2-(3-iodophenoxy)aniline
CID 43144795
methyl 2-amino-5-(3-iodophenoxy)pyridine-4-carboxylate
CID 114195654

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(3-iodophenoxy)benzoic acid?
The IUPAC name of 4-amino-3-(3-iodophenoxy)benzoic acid (CID 82796588) is 4-amino-3-(3-iodophenoxy)benzoic acid.
What is the SMILES notation for 4-amino-3-(3-iodophenoxy)benzoic acid?
The canonical SMILES for 4-amino-3-(3-iodophenoxy)benzoic acid is Nc1ccc(C(=O)O)cc1Oc1cccc(I)c1.
What is the InChIKey of 4-amino-3-(3-iodophenoxy)benzoic acid?
The InChIKey is BEQBXJKOSXOBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10INO3/c14-9-2-1-3-10(7-9)18-12-6-8(13(16)17)4-5-11(12)15/h1-7H,15H2,(H,16,17).
What are the key properties of 4-amino-3-(3-iodophenoxy)benzoic acid?
4-amino-3-(3-iodophenoxy)benzoic acid has a molecular weight of 355.13 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(3-iodophenoxy)benzoic acid is sourced from PubChem (CID 82796588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).