2-azaniumyl-3-[4-(4-hydroxy-3,5-diiodophenoxy)phenyl]propanoate

C15H13I2NO4 — CID 58185738

IUPAC2-azaniumyl-3-[4-(4-hydroxy-3,5-diiodophenoxy)phenyl]propanoate
SMILES[NH3+]C(Cc1ccc(Oc2cc(I)c(O)c(I)c2)cc1)C(=O)[O-]
InChIInChI=1S/C15H13I2NO4/c16-11-6-10(7-12(17)14(11)19)22-9-3-1-8(2-4-9)5-13(18)15(20)21/h1-4,6-7,13,19H,5,18H2,(H,20,21)
InChIKeyLROTZSUGDZPWDN-UHFFFAOYSA-N
MW525.08 g/mol
LogP1.30
Rot. Bonds5

About 2-azaniumyl-3-[4-(4-hydroxy-3,5-diiodophenoxy)phenyl]propanoate

2-azaniumyl-3-[4-(4-hydroxy-3,5-diiodophenoxy)phenyl]propanoate (PubChem CID 58185738) has the molecular formula C15H13I2NO4 and a molecular weight of 525.08 g/mol. Its IUPAC name is 2-azaniumyl-3-[4-(4-hydroxy-3,5-diiodophenoxy)phenyl]propanoate.

Molecular Properties

Compound Name2-azaniumyl-3-[4-(4-hydroxy-3,5-diiodophenoxy)phenyl]propanoate
PubChem CID58185738
Molecular FormulaC15H13I2NO4
Molecular Weight525.08 g/mol
Exact Mass524.89
IUPAC Name2-azaniumyl-3-[4-(4-hydroxy-3,5-diiodophenoxy)phenyl]propanoate
SMILES[NH3+]C(Cc1ccc(Oc2cc(I)c(O)c(I)c2)cc1)C(=O)[O-]
InChIInChI=1S/C15H13I2NO4/c16-11-6-10(7-12(17)14(11)19)22-9-3-1-8(2-4-9)5-13(18)15(20)21/h1-4,6-7,13,19H,5,18H2,(H,20,21)
InChIKeyLROTZSUGDZPWDN-UHFFFAOYSA-N
XLogP1.30
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.08
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[4-(4-hydroxy-3,5-diiodophenoxy)phenyl]-1-methoxy-1-oxopropan-2-yl]azanium;methane
CID 158109254
2-azaniumyl-3-(4-hydroxy-3,5-diiodophenyl)propanoate
CID 78442304
2-azaniumyl-3-[4-(4-hydroxyphenoxy)-3-iodophenyl]propanoate
CID 58185740
(2R)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)phenyl]propanoic acid
CID 67894139
(2R)-2-azaniumyl-3-(4-iodophenyl)propanoate
CID 7047041
(2R)-2-azaniumyl-3-(4-phosphonatooxyphenyl)propanoate
CID 40520293
4-[4-(aminomethyl)phenoxy]-2,6-diiodophenol
CID 155040115
(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoate;hydrogen peroxide
CID 139195737
(2S)-2-azaniumyl-3-[4-(3,5-diiodo-4-sulfonatooxyphenoxy)-3,5-diiodophenyl]propanoate
CID 90657726
(2S)-2-azaniumyl-3-[4-(hydroxymethyl)phenyl]propanoate
CID 7085768
(2S)-2-azaniumyl-3-[4-(2-oxopropyl)phenyl]propanoate
CID 59658366
4-[4-(2-aminoethyl)phenoxy]-2,6-diiodophenol;hydrochloride
CID 11497243

Frequently Asked Questions

What is the IUPAC name of 2-azaniumyl-3-[4-(4-hydroxy-3,5-diiodophenoxy)phenyl]propanoate?
The IUPAC name of 2-azaniumyl-3-[4-(4-hydroxy-3,5-diiodophenoxy)phenyl]propanoate (CID 58185738) is 2-azaniumyl-3-[4-(4-hydroxy-3,5-diiodophenoxy)phenyl]propanoate.
What is the SMILES notation for 2-azaniumyl-3-[4-(4-hydroxy-3,5-diiodophenoxy)phenyl]propanoate?
The canonical SMILES for 2-azaniumyl-3-[4-(4-hydroxy-3,5-diiodophenoxy)phenyl]propanoate is [NH3+]C(Cc1ccc(Oc2cc(I)c(O)c(I)c2)cc1)C(=O)[O-].
What is the InChIKey of 2-azaniumyl-3-[4-(4-hydroxy-3,5-diiodophenoxy)phenyl]propanoate?
The InChIKey is LROTZSUGDZPWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13I2NO4/c16-11-6-10(7-12(17)14(11)19)22-9-3-1-8(2-4-9)5-13(18)15(20)21/h1-4,6-7,13,19H,5,18H2,(H,20,21).
What are the key properties of 2-azaniumyl-3-[4-(4-hydroxy-3,5-diiodophenoxy)phenyl]propanoate?
2-azaniumyl-3-[4-(4-hydroxy-3,5-diiodophenoxy)phenyl]propanoate has a molecular weight of 525.08 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azaniumyl-3-[4-(4-hydroxy-3,5-diiodophenoxy)phenyl]propanoate is sourced from PubChem (CID 58185738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).