4-[4-[2-(chloroamino)ethyl]-2,6-diiodophenoxy]-2,6-diiodophenol

C14H10ClI4NO2 — CID 89281691

IUPAC4-[4-[2-(chloroamino)ethyl]-2,6-diiodophenoxy]-2,6-diiodophenol
SMILESOc1c(I)cc(Oc2c(I)cc(CCNCl)cc2I)cc1I
InChIInChI=1S/C14H10ClI4NO2/c15-20-2-1-7-3-11(18)14(12(19)4-7)22-8-5-9(16)13(21)10(17)6-8/h3-6,20-21H,1-2H2
InChIKeyROAUGJDSEKPGST-UHFFFAOYSA-N
MW767.31 g/mol
LogP5.89
Rot. Bonds5

About 4-[4-[2-(chloroamino)ethyl]-2,6-diiodophenoxy]-2,6-diiodophenol

4-[4-[2-(chloroamino)ethyl]-2,6-diiodophenoxy]-2,6-diiodophenol (PubChem CID 89281691) has the molecular formula C14H10ClI4NO2 and a molecular weight of 767.31 g/mol. Its IUPAC name is 4-[4-[2-(chloroamino)ethyl]-2,6-diiodophenoxy]-2,6-diiodophenol.

Molecular Properties

Compound Name4-[4-[2-(chloroamino)ethyl]-2,6-diiodophenoxy]-2,6-diiodophenol
PubChem CID89281691
Molecular FormulaC14H10ClI4NO2
Molecular Weight767.31 g/mol
Exact Mass766.66
IUPAC Name4-[4-[2-(chloroamino)ethyl]-2,6-diiodophenoxy]-2,6-diiodophenol
SMILESOc1c(I)cc(Oc2c(I)cc(CCNCl)cc2I)cc1I
InChIInChI=1S/C14H10ClI4NO2/c15-20-2-1-7-3-11(18)14(12(19)4-7)22-8-5-9(16)13(21)10(17)6-8/h3-6,20-21H,1-2H2
InChIKeyROAUGJDSEKPGST-UHFFFAOYSA-N
XLogP5.89
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.31
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(2-aminoethyl)-2,6-diiodophenoxy]-2,6-diiodophenol
CID 3080596
2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]acetic acid;methane
CID 158922193
2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]acetamide
CID 71587580
[[1-carboxy-2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]ethyl]amino]thallium
CID 143661206
2-[4-(3,5-dimethylphenoxy)-3,5-diiodophenyl]ethanol
CID 125466442
3-amino-4-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]butan-2-one
CID 163829169
CID 159733268
CID 159733268
CID 158501732
CID 158501732
disodium;(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;hydride
CID 173056053
(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-N-pentylpropanamide
CID 173414328
(2S)-2-[(2-aminoacetyl)amino]-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid
CID 54024134
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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(chloroamino)ethyl]-2,6-diiodophenoxy]-2,6-diiodophenol?
The IUPAC name of 4-[4-[2-(chloroamino)ethyl]-2,6-diiodophenoxy]-2,6-diiodophenol (CID 89281691) is 4-[4-[2-(chloroamino)ethyl]-2,6-diiodophenoxy]-2,6-diiodophenol.
What is the SMILES notation for 4-[4-[2-(chloroamino)ethyl]-2,6-diiodophenoxy]-2,6-diiodophenol?
The canonical SMILES for 4-[4-[2-(chloroamino)ethyl]-2,6-diiodophenoxy]-2,6-diiodophenol is Oc1c(I)cc(Oc2c(I)cc(CCNCl)cc2I)cc1I.
What is the InChIKey of 4-[4-[2-(chloroamino)ethyl]-2,6-diiodophenoxy]-2,6-diiodophenol?
The InChIKey is ROAUGJDSEKPGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClI4NO2/c15-20-2-1-7-3-11(18)14(12(19)4-7)22-8-5-9(16)13(21)10(17)6-8/h3-6,20-21H,1-2H2.
What are the key properties of 4-[4-[2-(chloroamino)ethyl]-2,6-diiodophenoxy]-2,6-diiodophenol?
4-[4-[2-(chloroamino)ethyl]-2,6-diiodophenoxy]-2,6-diiodophenol has a molecular weight of 767.31 g/mol, XLogP of 5.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(chloroamino)ethyl]-2,6-diiodophenoxy]-2,6-diiodophenol is sourced from PubChem (CID 89281691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).