[2,4-ditert-butyl-6-(4-methoxy-4-phenylbut-1-en-2-yl)phenyl] hypoiodite

C25H33IO2 — CID 135233022

IUPAC[2,4-ditert-butyl-6-(4-methoxy-4-phenylbut-1-en-2-yl)phenyl] hypoiodite
SMILESC=C(CC(OC)c1ccccc1)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OI
InChIInChI=1S/C25H33IO2/c1-17(14-22(27-8)18-12-10-9-11-13-18)20-15-19(24(2,3)4)16-21(23(20)28-26)25(5,6)7/h9-13,15-16,22H,1,14H2,2-8H3
InChIKeyLVTUOXKVAUPKNB-UHFFFAOYSA-N
MW492.44 g/mol
LogP7.80
Rot. Bonds6

About [2,4-ditert-butyl-6-(4-methoxy-4-phenylbut-1-en-2-yl)phenyl] hypoiodite

[2,4-ditert-butyl-6-(4-methoxy-4-phenylbut-1-en-2-yl)phenyl] hypoiodite (PubChem CID 135233022) has the molecular formula C25H33IO2 and a molecular weight of 492.44 g/mol. Its IUPAC name is [2,4-ditert-butyl-6-(4-methoxy-4-phenylbut-1-en-2-yl)phenyl] hypoiodite.

Molecular Properties

Compound Name[2,4-ditert-butyl-6-(4-methoxy-4-phenylbut-1-en-2-yl)phenyl] hypoiodite
PubChem CID135233022
Molecular FormulaC25H33IO2
Molecular Weight492.44 g/mol
Exact Mass492.15
IUPAC Name[2,4-ditert-butyl-6-(4-methoxy-4-phenylbut-1-en-2-yl)phenyl] hypoiodite
SMILESC=C(CC(OC)c1ccccc1)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OI
InChIInChI=1S/C25H33IO2/c1-17(14-22(27-8)18-12-10-9-11-13-18)20-15-19(24(2,3)4)16-21(23(20)28-26)25(5,6)7/h9-13,15-16,22H,1,14H2,2-8H3
InChIKeyLVTUOXKVAUPKNB-UHFFFAOYSA-N
XLogP7.80
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.44
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,4-ditert-butyl-6-(4-methoxy-4-phenylbut-1-en-2-yl)phenyl] hypoiodite?
The IUPAC name of [2,4-ditert-butyl-6-(4-methoxy-4-phenylbut-1-en-2-yl)phenyl] hypoiodite (CID 135233022) is [2,4-ditert-butyl-6-(4-methoxy-4-phenylbut-1-en-2-yl)phenyl] hypoiodite.
What is the SMILES notation for [2,4-ditert-butyl-6-(4-methoxy-4-phenylbut-1-en-2-yl)phenyl] hypoiodite?
The canonical SMILES for [2,4-ditert-butyl-6-(4-methoxy-4-phenylbut-1-en-2-yl)phenyl] hypoiodite is C=C(CC(OC)c1ccccc1)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OI.
What is the InChIKey of [2,4-ditert-butyl-6-(4-methoxy-4-phenylbut-1-en-2-yl)phenyl] hypoiodite?
The InChIKey is LVTUOXKVAUPKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33IO2/c1-17(14-22(27-8)18-12-10-9-11-13-18)20-15-19(24(2,3)4)16-21(23(20)28-26)25(5,6)7/h9-13,15-16,22H,1,14H2,2-8H3.
What are the key properties of [2,4-ditert-butyl-6-(4-methoxy-4-phenylbut-1-en-2-yl)phenyl] hypoiodite?
[2,4-ditert-butyl-6-(4-methoxy-4-phenylbut-1-en-2-yl)phenyl] hypoiodite has a molecular weight of 492.44 g/mol, XLogP of 7.80, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-ditert-butyl-6-(4-methoxy-4-phenylbut-1-en-2-yl)phenyl] hypoiodite is sourced from PubChem (CID 135233022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).