2-azaniumyl-3-[4-(4-hydroxyphenoxy)-3-iodophenyl]propanoate

C15H14INO4 — CID 58185740

IUPAC2-azaniumyl-3-[4-(4-hydroxyphenoxy)-3-iodophenyl]propanoate
SMILES[NH3+]C(Cc1ccc(Oc2ccc(O)cc2)c(I)c1)C(=O)[O-]
InChIInChI=1S/C15H14INO4/c16-12-7-9(8-13(17)15(19)20)1-6-14(12)21-11-4-2-10(18)3-5-11/h1-7,13,18H,8,17H2,(H,19,20)
InChIKeySXQVOFSDWXYIRP-UHFFFAOYSA-N
MW399.18 g/mol
LogP0.69
Rot. Bonds5

About 2-azaniumyl-3-[4-(4-hydroxyphenoxy)-3-iodophenyl]propanoate

2-azaniumyl-3-[4-(4-hydroxyphenoxy)-3-iodophenyl]propanoate (PubChem CID 58185740) has the molecular formula C15H14INO4 and a molecular weight of 399.18 g/mol. Its IUPAC name is 2-azaniumyl-3-[4-(4-hydroxyphenoxy)-3-iodophenyl]propanoate.

Molecular Properties

Compound Name2-azaniumyl-3-[4-(4-hydroxyphenoxy)-3-iodophenyl]propanoate
PubChem CID58185740
Molecular FormulaC15H14INO4
Molecular Weight399.18 g/mol
Exact Mass399.00
IUPAC Name2-azaniumyl-3-[4-(4-hydroxyphenoxy)-3-iodophenyl]propanoate
SMILES[NH3+]C(Cc1ccc(Oc2ccc(O)cc2)c(I)c1)C(=O)[O-]
InChIInChI=1S/C15H14INO4/c16-12-7-9(8-13(17)15(19)20)1-6-14(12)21-11-4-2-10(18)3-5-11/h1-7,13,18H,8,17H2,(H,19,20)
InChIKeySXQVOFSDWXYIRP-UHFFFAOYSA-N
XLogP0.69
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.18
LogP ≤ 50.69
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

2-azaniumyl-3-[4-(4-hydroxy-3,5-diiodophenoxy)phenyl]propanoate
CID 58185738
(2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3-iodophenyl]propanamide
CID 127256924
(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoate;hydrogen peroxide
CID 139195737
2-azaniumyl-3-(4-hydroxy-3,5-diiodophenyl)propanoate
CID 78442304
N-[2-[4-(4-hydroxyphenoxy)-3-iodophenyl]ethyl]acetamide
CID 102457343
4-[2-iodo-4-[2-(methylamino)ethyl]phenoxy]phenol;hydrochloride
CID 11689968
[3-[4-(4-hydroxy-3,5-diiodophenoxy)phenyl]-1-methoxy-1-oxopropan-2-yl]azanium;methane
CID 158109254
sodium (2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate
CID 69045050
(2R)-2-azaniumyl-3-(4-iodophenyl)propanoate
CID 7047041
(2R)-2-azaniumyl-3-(4-phosphonatooxyphenyl)propanoate
CID 40520293
(2S)-2-azaniumyl-3-[4-hydroxy-3-(hydroxymethyl)phenyl]propanoate
CID 59620882
(2S)-2-azaniumyl-3-[4-(3,5-diiodo-4-sulfonatooxyphenoxy)-3,5-diiodophenyl]propanoate
CID 90657726

Frequently Asked Questions

What is the IUPAC name of 2-azaniumyl-3-[4-(4-hydroxyphenoxy)-3-iodophenyl]propanoate?
The IUPAC name of 2-azaniumyl-3-[4-(4-hydroxyphenoxy)-3-iodophenyl]propanoate (CID 58185740) is 2-azaniumyl-3-[4-(4-hydroxyphenoxy)-3-iodophenyl]propanoate.
What is the SMILES notation for 2-azaniumyl-3-[4-(4-hydroxyphenoxy)-3-iodophenyl]propanoate?
The canonical SMILES for 2-azaniumyl-3-[4-(4-hydroxyphenoxy)-3-iodophenyl]propanoate is [NH3+]C(Cc1ccc(Oc2ccc(O)cc2)c(I)c1)C(=O)[O-].
What is the InChIKey of 2-azaniumyl-3-[4-(4-hydroxyphenoxy)-3-iodophenyl]propanoate?
The InChIKey is SXQVOFSDWXYIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14INO4/c16-12-7-9(8-13(17)15(19)20)1-6-14(12)21-11-4-2-10(18)3-5-11/h1-7,13,18H,8,17H2,(H,19,20).
What are the key properties of 2-azaniumyl-3-[4-(4-hydroxyphenoxy)-3-iodophenyl]propanoate?
2-azaniumyl-3-[4-(4-hydroxyphenoxy)-3-iodophenyl]propanoate has a molecular weight of 399.18 g/mol, XLogP of 0.69, 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-hydroxyphenoxy)-3-iodophenyl]propanoate is sourced from PubChem (CID 58185740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).