3-amino-4-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]butan-2-one

C16H13I4NO3 — CID 163829169

IUPAC3-amino-4-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]butan-2-one
SMILESCC(=O)C(N)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1
InChIInChI=1S/C16H13I4NO3/c1-7(22)14(21)4-8-2-12(19)16(13(20)3-8)24-9-5-10(17)15(23)11(18)6-9/h2-3,5-6,14,23H,4,21H2,1H3
InChIKeyOGOVTDLMMDUGBK-UHFFFAOYSA-N
MW774.90 g/mol
LogP5.06
Rot. Bonds5

About 3-amino-4-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]butan-2-one

3-amino-4-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]butan-2-one (PubChem CID 163829169) has the molecular formula C16H13I4NO3 and a molecular weight of 774.90 g/mol. Its IUPAC name is 3-amino-4-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]butan-2-one.

Molecular Properties

Compound Name3-amino-4-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]butan-2-one
PubChem CID163829169
Molecular FormulaC16H13I4NO3
Molecular Weight774.90 g/mol
Exact Mass774.71
IUPAC Name3-amino-4-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]butan-2-one
SMILESCC(=O)C(N)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1
InChIInChI=1S/C16H13I4NO3/c1-7(22)14(21)4-8-2-12(19)16(13(20)3-8)24-9-5-10(17)15(23)11(18)6-9/h2-3,5-6,14,23H,4,21H2,1H3
InChIKeyOGOVTDLMMDUGBK-UHFFFAOYSA-N
XLogP5.06
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.90
LogP ≤ 55.06
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

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]propanoic acid;sulfamic acid
CID 70693177
(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropanoic acid
CID 163895247
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
(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-5-(131I)iodo-3-iodophenyl]propanoic acid
CID 54488874
2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;pyrrole-2,5-dione
CID 70521136
4-(2-aminoethyl)phenol;(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid
CID 157121192
(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-N-pentylpropanamide
CID 173414328
2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;silane
CID 173295195
(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;bis(2-(diiodoamino)-3-(4-hydroxyphenyl)propanoic acid)
CID 87711475
sodium;4-[4-[(2S)-2-amino-2-carboxyethyl]-2,6-diiodophenoxy]-2,6-diiodophenolate;pentahydrate
CID 131674083

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]butan-2-one?
The IUPAC name of 3-amino-4-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]butan-2-one (CID 163829169) is 3-amino-4-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]butan-2-one.
What is the SMILES notation for 3-amino-4-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]butan-2-one?
The canonical SMILES for 3-amino-4-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]butan-2-one is CC(=O)C(N)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1.
What is the InChIKey of 3-amino-4-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]butan-2-one?
The InChIKey is OGOVTDLMMDUGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13I4NO3/c1-7(22)14(21)4-8-2-12(19)16(13(20)3-8)24-9-5-10(17)15(23)11(18)6-9/h2-3,5-6,14,23H,4,21H2,1H3.
What are the key properties of 3-amino-4-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]butan-2-one?
3-amino-4-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]butan-2-one has a molecular weight of 774.90 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]butan-2-one is sourced from PubChem (CID 163829169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).