[(5-tert-butyl-2-methylphenoxy)-phenyl-λ3-iodanyl] acetate

C19H23IO3 — CID 135013411

IUPAC[(5-tert-butyl-2-methylphenoxy)-phenyl-λ3-iodanyl] acetate
SMILESCC(=O)OI(Oc1cc(C(C)(C)C)ccc1C)c1ccccc1
InChIInChI=1S/C19H23IO3/c1-14-11-12-16(19(3,4)5)13-18(14)23-20(22-15(2)21)17-9-7-6-8-10-17/h6-13H,1-5H3
InChIKeyKUILIPRCZKUPPH-UHFFFAOYSA-N
MW426.29 g/mol
LogP5.44
Rot. Bonds4

About [(5-tert-butyl-2-methylphenoxy)-phenyl-λ3-iodanyl] acetate

[(5-tert-butyl-2-methylphenoxy)-phenyl-λ3-iodanyl] acetate (PubChem CID 135013411) has the molecular formula C19H23IO3 and a molecular weight of 426.29 g/mol. Its IUPAC name is [(5-tert-butyl-2-methylphenoxy)-phenyl-λ3-iodanyl] acetate.

Molecular Properties

Compound Name[(5-tert-butyl-2-methylphenoxy)-phenyl-λ3-iodanyl] acetate
PubChem CID135013411
Molecular FormulaC19H23IO3
Molecular Weight426.29 g/mol
Exact Mass426.07
IUPAC Name[(5-tert-butyl-2-methylphenoxy)-phenyl-λ3-iodanyl] acetate
SMILESCC(=O)OI(Oc1cc(C(C)(C)C)ccc1C)c1ccccc1
InChIInChI=1S/C19H23IO3/c1-14-11-12-16(19(3,4)5)13-18(14)23-20(22-15(2)21)17-9-7-6-8-10-17/h6-13H,1-5H3
InChIKeyKUILIPRCZKUPPH-UHFFFAOYSA-N
XLogP5.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.29
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[acetyloxy-[4-[tris[4-(diacetyloxy-λ3-iodanyl)phenyl]methyl]phenyl]-λ3-iodanyl] acetate
CID 11320826
[acetyloxy(phenyl)-λ3-iodanyl] acetate;methylimino(phenyl)-λ3-iodane
CID 160814180
1-(4-tert-butyl-2-methylphenyl)ethanone;methane
CID 161237791
4-tert-butyl-2-(2,4,6-trimethylphenoxy)benzoic acid
CID 121252139
4-tert-butyl-1-methyl-2-(trifluoromethoxy)benzene
CID 90224248
4-tert-butyl-1-methyl-2-[2-(2-methylphenoxy)ethoxy]benzene;3,3-dimethyl-1-[4-methyl-3-[2-(2-methylphenoxy)ethoxy]phenyl]butan-2-one
CID 159604099
2-[2-(5-tert-butyl-2-methylphenoxy)ethoxy]-1,4-dimethylbenzene;2,2-dimethyl-N-[4-methyl-3-[2-(2-methylphenoxy)ethoxy]phenyl]propanamide
CID 158098131
(4-tert-butyl-2-hydroxyphenyl) acetate
CID 13029116
3-(2-tert-butylphenoxy)-4-methylbenzoic acid
CID 105405734
[4-[1-(4-methylphenyl)-1-phenylethyl]phenyl] acetate
CID 59408587
4-tert-butyl-2-(2-methylphenyl)benzoic acid
CID 20627859
4-(5-tert-butyl-2-methylphenyl)-4-methylpentan-2-one
CID 82086313

Frequently Asked Questions

What is the IUPAC name of [(5-tert-butyl-2-methylphenoxy)-phenyl-λ3-iodanyl] acetate?
The IUPAC name of [(5-tert-butyl-2-methylphenoxy)-phenyl-λ3-iodanyl] acetate (CID 135013411) is [(5-tert-butyl-2-methylphenoxy)-phenyl-λ3-iodanyl] acetate.
What is the SMILES notation for [(5-tert-butyl-2-methylphenoxy)-phenyl-λ3-iodanyl] acetate?
The canonical SMILES for [(5-tert-butyl-2-methylphenoxy)-phenyl-λ3-iodanyl] acetate is CC(=O)OI(Oc1cc(C(C)(C)C)ccc1C)c1ccccc1.
What is the InChIKey of [(5-tert-butyl-2-methylphenoxy)-phenyl-λ3-iodanyl] acetate?
The InChIKey is KUILIPRCZKUPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23IO3/c1-14-11-12-16(19(3,4)5)13-18(14)23-20(22-15(2)21)17-9-7-6-8-10-17/h6-13H,1-5H3.
What are the key properties of [(5-tert-butyl-2-methylphenoxy)-phenyl-λ3-iodanyl] acetate?
[(5-tert-butyl-2-methylphenoxy)-phenyl-λ3-iodanyl] acetate has a molecular weight of 426.29 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-tert-butyl-2-methylphenoxy)-phenyl-λ3-iodanyl] acetate is sourced from PubChem (CID 135013411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).