[2-methyl-4-oxo-4-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxybutyl] 2-hydroxy-3,5-diiodobenzoate

C22H31I2NO5 — CID 170393155

IUPAC[2-methyl-4-oxo-4-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxybutyl] 2-hydroxy-3,5-diiodobenzoate
SMILESCC(COC(=O)c1cc(I)cc(I)c1O)CC(=O)OC1CC(C)(C)N(C)C(C)(C)C1
InChIInChI=1S/C22H31I2NO5/c1-13(12-29-20(28)16-8-14(23)9-17(24)19(16)27)7-18(26)30-15-10-21(2,3)25(6)22(4,5)11-15/h8-9,13,15,27H,7,10-12H2,1-6H3
InChIKeyXUQFXVLEMFUIMV-UHFFFAOYSA-N
MW643.30 g/mol
LogP4.98
Rot. Bonds6

About [2-methyl-4-oxo-4-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxybutyl] 2-hydroxy-3,5-diiodobenzoate

[2-methyl-4-oxo-4-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxybutyl] 2-hydroxy-3,5-diiodobenzoate (PubChem CID 170393155) has the molecular formula C22H31I2NO5 and a molecular weight of 643.30 g/mol. Its IUPAC name is [2-methyl-4-oxo-4-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxybutyl] 2-hydroxy-3,5-diiodobenzoate.

Molecular Properties

Compound Name[2-methyl-4-oxo-4-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxybutyl] 2-hydroxy-3,5-diiodobenzoate
PubChem CID170393155
Molecular FormulaC22H31I2NO5
Molecular Weight643.30 g/mol
Exact Mass643.03
IUPAC Name[2-methyl-4-oxo-4-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxybutyl] 2-hydroxy-3,5-diiodobenzoate
SMILESCC(COC(=O)c1cc(I)cc(I)c1O)CC(=O)OC1CC(C)(C)N(C)C(C)(C)C1
InChIInChI=1S/C22H31I2NO5/c1-13(12-29-20(28)16-8-14(23)9-17(24)19(16)27)7-18(26)30-15-10-21(2,3)25(6)22(4,5)11-15/h8-9,13,15,27H,7,10-12H2,1-6H3
InChIKeyXUQFXVLEMFUIMV-UHFFFAOYSA-N
XLogP4.98
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.30
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-oxo-4-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxybutyl] 2-hydroxy-3,5-diiodobenzoate?
The IUPAC name of [2-methyl-4-oxo-4-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxybutyl] 2-hydroxy-3,5-diiodobenzoate (CID 170393155) is [2-methyl-4-oxo-4-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxybutyl] 2-hydroxy-3,5-diiodobenzoate.
What is the SMILES notation for [2-methyl-4-oxo-4-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxybutyl] 2-hydroxy-3,5-diiodobenzoate?
The canonical SMILES for [2-methyl-4-oxo-4-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxybutyl] 2-hydroxy-3,5-diiodobenzoate is CC(COC(=O)c1cc(I)cc(I)c1O)CC(=O)OC1CC(C)(C)N(C)C(C)(C)C1.
What is the InChIKey of [2-methyl-4-oxo-4-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxybutyl] 2-hydroxy-3,5-diiodobenzoate?
The InChIKey is XUQFXVLEMFUIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31I2NO5/c1-13(12-29-20(28)16-8-14(23)9-17(24)19(16)27)7-18(26)30-15-10-21(2,3)25(6)22(4,5)11-15/h8-9,13,15,27H,7,10-12H2,1-6H3.
What are the key properties of [2-methyl-4-oxo-4-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxybutyl] 2-hydroxy-3,5-diiodobenzoate?
[2-methyl-4-oxo-4-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxybutyl] 2-hydroxy-3,5-diiodobenzoate has a molecular weight of 643.30 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-oxo-4-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxybutyl] 2-hydroxy-3,5-diiodobenzoate is sourced from PubChem (CID 170393155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).