(5S)-5-[[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]methyl]-3-methylimidazolidin-4-one

C17H14I4N2O3 — CID 59884082

IUPAC(5S)-5-[[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]methyl]-3-methylimidazolidin-4-one
SMILESCN1CN[C@@H](Cc2cc(I)c(Oc3cc(I)c(O)c(I)c3)c(I)c2)C1=O
InChIInChI=1S/C17H14I4N2O3/c1-23-7-22-14(17(23)25)4-8-2-12(20)16(13(21)3-8)26-9-5-10(18)15(24)11(19)6-9/h2-3,5-6,14,22,24H,4,7H2,1H3/t14-/m0/s1
InChIKeyGRSSQPGJJAWNPT-AWEZNQCLSA-N
MW801.93 g/mol
LogP4.53
Rot. Bonds4

About (5S)-5-[[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]methyl]-3-methylimidazolidin-4-one

(5S)-5-[[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]methyl]-3-methylimidazolidin-4-one (PubChem CID 59884082) has the molecular formula C17H14I4N2O3 and a molecular weight of 801.93 g/mol. Its IUPAC name is (5S)-5-[[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]methyl]-3-methylimidazolidin-4-one.

Molecular Properties

Compound Name(5S)-5-[[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]methyl]-3-methylimidazolidin-4-one
PubChem CID59884082
Molecular FormulaC17H14I4N2O3
Molecular Weight801.93 g/mol
Exact Mass801.72
IUPAC Name(5S)-5-[[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]methyl]-3-methylimidazolidin-4-one
SMILESCN1CN[C@@H](Cc2cc(I)c(Oc3cc(I)c(O)c(I)c3)c(I)c2)C1=O
InChIInChI=1S/C17H14I4N2O3/c1-23-7-22-14(17(23)25)4-8-2-12(20)16(13(21)3-8)26-9-5-10(18)15(24)11(19)6-9/h2-3,5-6,14,22,24H,4,7H2,1H3/t14-/m0/s1
InChIKeyGRSSQPGJJAWNPT-AWEZNQCLSA-N
XLogP4.53
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500801.93
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]methyl]-3-methylimidazolidin-4-one?
The IUPAC name of (5S)-5-[[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]methyl]-3-methylimidazolidin-4-one (CID 59884082) is (5S)-5-[[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]methyl]-3-methylimidazolidin-4-one.
What is the SMILES notation for (5S)-5-[[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]methyl]-3-methylimidazolidin-4-one?
The canonical SMILES for (5S)-5-[[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]methyl]-3-methylimidazolidin-4-one is CN1CN[C@@H](Cc2cc(I)c(Oc3cc(I)c(O)c(I)c3)c(I)c2)C1=O.
What is the InChIKey of (5S)-5-[[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]methyl]-3-methylimidazolidin-4-one?
The InChIKey is GRSSQPGJJAWNPT-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H14I4N2O3/c1-23-7-22-14(17(23)25)4-8-2-12(20)16(13(21)3-8)26-9-5-10(18)15(24)11(19)6-9/h2-3,5-6,14,22,24H,4,7H2,1H3/t14-/m0/s1.
What are the key properties of (5S)-5-[[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]methyl]-3-methylimidazolidin-4-one?
(5S)-5-[[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]methyl]-3-methylimidazolidin-4-one has a molecular weight of 801.93 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]methyl]-3-methylimidazolidin-4-one is sourced from PubChem (CID 59884082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).