4-[4-[(Z)-3-amino-2-hydroperoxyprop-2-enyl]-2,6-diiodophenoxy]-2-iodophenol;trihydrofluoride

C15H15F3I3NO4 — CID 158399844

IUPAC4-[4-[(Z)-3-amino-2-hydroperoxyprop-2-enyl]-2,6-diiodophenoxy]-2-iodophenol;trihydrofluoride
SMILESF.F.F.N/C=C(/Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)OO
InChIInChI=1S/C15H12I3NO4.3FH/c16-11-6-9(1-2-14(11)20)22-15-12(17)4-8(5-13(15)18)3-10(7-19)23-21;;;/h1-2,4-7,20-21H,3,19H2;3*1H/b10-7-;;;
InChIKeyGXYWTEOQKRJMPV-SULXSYCDSA-N
MW710.99 g/mol
LogP5.29
Rot. Bonds5

About 4-[4-[(Z)-3-amino-2-hydroperoxyprop-2-enyl]-2,6-diiodophenoxy]-2-iodophenol;trihydrofluoride

4-[4-[(Z)-3-amino-2-hydroperoxyprop-2-enyl]-2,6-diiodophenoxy]-2-iodophenol;trihydrofluoride (PubChem CID 158399844) has the molecular formula C15H15F3I3NO4 and a molecular weight of 710.99 g/mol. Its IUPAC name is 4-[4-[(Z)-3-amino-2-hydroperoxyprop-2-enyl]-2,6-diiodophenoxy]-2-iodophenol;trihydrofluoride.

Molecular Properties

Compound Name4-[4-[(Z)-3-amino-2-hydroperoxyprop-2-enyl]-2,6-diiodophenoxy]-2-iodophenol;trihydrofluoride
PubChem CID158399844
Molecular FormulaC15H15F3I3NO4
Molecular Weight710.99 g/mol
Exact Mass710.81
IUPAC Name4-[4-[(Z)-3-amino-2-hydroperoxyprop-2-enyl]-2,6-diiodophenoxy]-2-iodophenol;trihydrofluoride
SMILESF.F.F.N/C=C(/Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)OO
InChIInChI=1S/C15H12I3NO4.3FH/c16-11-6-9(1-2-14(11)20)22-15-12(17)4-8(5-13(15)18)3-10(7-19)23-21;;;/h1-2,4-7,20-21H,3,19H2;3*1H/b10-7-;;;
InChIKeyGXYWTEOQKRJMPV-SULXSYCDSA-N
XLogP5.29
TPSA84.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.99
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

butyl 2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetate
CID 121230787
CID 87421648
CID 87421648
(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]propanoic acid;hydrochloride
CID 71310788
ethyl 2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate
CID 15920315
2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid
CID 53462828
4-[2,6-diiodo-4-[2-(propan-2-ylamino)propyl]phenoxy]-2,6-diiodophenol;4-[2,6-diiodo-4-[2-(propan-2-ylamino)propyl]phenoxy]-2-iodophenol
CID 159882820
[4-(4-hydroxy-3-iodophenoxy)-3-iodo-5-methylphenyl]methylphosphonic acid
CID 70936123
2-acetamido-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid
CID 18628327
2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]acetamide
CID 71587580
2-[(2-bromoacetyl)amino]-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid
CID 18961443
2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate
CID 23386432
2-iodo-4-phenoxyphenol
CID 10710201

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(Z)-3-amino-2-hydroperoxyprop-2-enyl]-2,6-diiodophenoxy]-2-iodophenol;trihydrofluoride?
The IUPAC name of 4-[4-[(Z)-3-amino-2-hydroperoxyprop-2-enyl]-2,6-diiodophenoxy]-2-iodophenol;trihydrofluoride (CID 158399844) is 4-[4-[(Z)-3-amino-2-hydroperoxyprop-2-enyl]-2,6-diiodophenoxy]-2-iodophenol;trihydrofluoride.
What is the SMILES notation for 4-[4-[(Z)-3-amino-2-hydroperoxyprop-2-enyl]-2,6-diiodophenoxy]-2-iodophenol;trihydrofluoride?
The canonical SMILES for 4-[4-[(Z)-3-amino-2-hydroperoxyprop-2-enyl]-2,6-diiodophenoxy]-2-iodophenol;trihydrofluoride is F.F.F.N/C=C(/Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)OO.
What is the InChIKey of 4-[4-[(Z)-3-amino-2-hydroperoxyprop-2-enyl]-2,6-diiodophenoxy]-2-iodophenol;trihydrofluoride?
The InChIKey is GXYWTEOQKRJMPV-SULXSYCDSA-N. The full InChI is InChI=1S/C15H12I3NO4.3FH/c16-11-6-9(1-2-14(11)20)22-15-12(17)4-8(5-13(15)18)3-10(7-19)23-21;;;/h1-2,4-7,20-21H,3,19H2;3*1H/b10-7-;;;.
What are the key properties of 4-[4-[(Z)-3-amino-2-hydroperoxyprop-2-enyl]-2,6-diiodophenoxy]-2-iodophenol;trihydrofluoride?
4-[4-[(Z)-3-amino-2-hydroperoxyprop-2-enyl]-2,6-diiodophenoxy]-2-iodophenol;trihydrofluoride has a molecular weight of 710.99 g/mol, XLogP of 5.29, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(Z)-3-amino-2-hydroperoxyprop-2-enyl]-2,6-diiodophenoxy]-2-iodophenol;trihydrofluoride is sourced from PubChem (CID 158399844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).