[4-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxy-4-oxobutyl] 2,3,5-triiodobenzoate

C20H26I3NO5 — CID 170394499

IUPAC[4-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxy-4-oxobutyl] 2,3,5-triiodobenzoate
SMILESCC1(C)CC(OC(=O)CCCOC(=O)c2cc(I)cc(I)c2I)CC(C)(C)N1O
InChIInChI=1S/C20H26I3NO5/c1-19(2)10-13(11-20(3,4)24(19)27)29-16(25)6-5-7-28-18(26)14-8-12(21)9-15(22)17(14)23/h8-9,13,27H,5-7,10-11H2,1-4H3
InChIKeyMFRRENGYFBOPAQ-UHFFFAOYSA-N
MW741.14 g/mol
LogP5.39
Rot. Bonds6

About [4-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxy-4-oxobutyl] 2,3,5-triiodobenzoate

[4-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxy-4-oxobutyl] 2,3,5-triiodobenzoate (PubChem CID 170394499) has the molecular formula C20H26I3NO5 and a molecular weight of 741.14 g/mol. Its IUPAC name is [4-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxy-4-oxobutyl] 2,3,5-triiodobenzoate.

Molecular Properties

Compound Name[4-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxy-4-oxobutyl] 2,3,5-triiodobenzoate
PubChem CID170394499
Molecular FormulaC20H26I3NO5
Molecular Weight741.14 g/mol
Exact Mass740.89
IUPAC Name[4-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxy-4-oxobutyl] 2,3,5-triiodobenzoate
SMILESCC1(C)CC(OC(=O)CCCOC(=O)c2cc(I)cc(I)c2I)CC(C)(C)N1O
InChIInChI=1S/C20H26I3NO5/c1-19(2)10-13(11-20(3,4)24(19)27)29-16(25)6-5-7-28-18(26)14-8-12(21)9-15(22)17(14)23/h8-9,13,27H,5-7,10-11H2,1-4H3
InChIKeyMFRRENGYFBOPAQ-UHFFFAOYSA-N
XLogP5.39
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.14
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxy-4-oxobutyl] 2,3,5-triiodobenzoate?
The IUPAC name of [4-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxy-4-oxobutyl] 2,3,5-triiodobenzoate (CID 170394499) is [4-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxy-4-oxobutyl] 2,3,5-triiodobenzoate.
What is the SMILES notation for [4-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxy-4-oxobutyl] 2,3,5-triiodobenzoate?
The canonical SMILES for [4-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxy-4-oxobutyl] 2,3,5-triiodobenzoate is CC1(C)CC(OC(=O)CCCOC(=O)c2cc(I)cc(I)c2I)CC(C)(C)N1O.
What is the InChIKey of [4-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxy-4-oxobutyl] 2,3,5-triiodobenzoate?
The InChIKey is MFRRENGYFBOPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26I3NO5/c1-19(2)10-13(11-20(3,4)24(19)27)29-16(25)6-5-7-28-18(26)14-8-12(21)9-15(22)17(14)23/h8-9,13,27H,5-7,10-11H2,1-4H3.
What are the key properties of [4-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxy-4-oxobutyl] 2,3,5-triiodobenzoate?
[4-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxy-4-oxobutyl] 2,3,5-triiodobenzoate has a molecular weight of 741.14 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxy-4-oxobutyl] 2,3,5-triiodobenzoate is sourced from PubChem (CID 170394499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).