N-[(2S)-1-hydroxy-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propan-2-yl]acetamide

C17H17I2NO4 — CID 71487363

IUPACN-[(2S)-1-hydroxy-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propan-2-yl]acetamide
SMILESCC(=O)N[C@H](CO)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
InChIInChI=1S/C17H17I2NO4/c1-10(22)20-12(9-21)6-11-7-15(18)17(16(19)8-11)24-14-4-2-13(23)3-5-14/h2-5,7-8,12,21,23H,6,9H2,1H3,(H,20,22)/t12-/m0/s1
InChIKeyKVALZQMAVYLNPJ-LBPRGKRZSA-N
MW553.13 g/mol
LogP3.43
Rot. Bonds6

About N-[(2S)-1-hydroxy-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propan-2-yl]acetamide

N-[(2S)-1-hydroxy-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propan-2-yl]acetamide (PubChem CID 71487363) has the molecular formula C17H17I2NO4 and a molecular weight of 553.13 g/mol. Its IUPAC name is N-[(2S)-1-hydroxy-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-hydroxy-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propan-2-yl]acetamide
PubChem CID71487363
Molecular FormulaC17H17I2NO4
Molecular Weight553.13 g/mol
Exact Mass552.92
IUPAC NameN-[(2S)-1-hydroxy-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propan-2-yl]acetamide
SMILESCC(=O)N[C@H](CO)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
InChIInChI=1S/C17H17I2NO4/c1-10(22)20-12(9-21)6-11-7-15(18)17(16(19)8-11)24-14-4-2-13(23)3-5-14/h2-5,7-8,12,21,23H,6,9H2,1H3,(H,20,22)/t12-/m0/s1
InChIKeyKVALZQMAVYLNPJ-LBPRGKRZSA-N
XLogP3.43
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.13
LogP ≤ 53.43
H-Bond Donors ≤ 53
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 N-[(2S)-1-hydroxy-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-hydroxy-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propan-2-yl]acetamide (CID 71487363) is N-[(2S)-1-hydroxy-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-hydroxy-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-hydroxy-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propan-2-yl]acetamide is CC(=O)N[C@H](CO)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1.
What is the InChIKey of N-[(2S)-1-hydroxy-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propan-2-yl]acetamide?
The InChIKey is KVALZQMAVYLNPJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H17I2NO4/c1-10(22)20-12(9-21)6-11-7-15(18)17(16(19)8-11)24-14-4-2-13(23)3-5-14/h2-5,7-8,12,21,23H,6,9H2,1H3,(H,20,22)/t12-/m0/s1.
What are the key properties of N-[(2S)-1-hydroxy-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propan-2-yl]acetamide?
N-[(2S)-1-hydroxy-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propan-2-yl]acetamide has a molecular weight of 553.13 g/mol, XLogP of 3.43, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-hydroxy-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propan-2-yl]acetamide is sourced from PubChem (CID 71487363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).