[acetyloxy(phenyl)-λ3-iodanyl] acetate;ethane;iodobenzene

C20H28I2O4 — CID 159602441

IUPAC[acetyloxy(phenyl)-λ3-iodanyl] acetate;ethane;iodobenzene
SMILESCC.CC.CC(=O)OI(OC(C)=O)c1ccccc1.Ic1ccccc1
InChIInChI=1S/C10H11IO4.C6H5I.2C2H6/c1-8(12)14-11(15-9(2)13)10-6-4-3-5-7-10;7-6-4-2-1-3-5-6;2*1-2/h3-7H,1-2H3;1-5H;2*1-2H3
InChIKeyMLQQQYXAYFYQNH-UHFFFAOYSA-N
MW586.25 g/mol
LogP6.66
Rot. Bonds3

About [acetyloxy(phenyl)-λ3-iodanyl] acetate;ethane;iodobenzene

[acetyloxy(phenyl)-λ3-iodanyl] acetate;ethane;iodobenzene (PubChem CID 159602441) has the molecular formula C20H28I2O4 and a molecular weight of 586.25 g/mol. Its IUPAC name is [acetyloxy(phenyl)-λ3-iodanyl] acetate;ethane;iodobenzene.

Molecular Properties

Compound Name[acetyloxy(phenyl)-λ3-iodanyl] acetate;ethane;iodobenzene
PubChem CID159602441
Molecular FormulaC20H28I2O4
Molecular Weight586.25 g/mol
Exact Mass586.01
IUPAC Name[acetyloxy(phenyl)-λ3-iodanyl] acetate;ethane;iodobenzene
SMILESCC.CC.CC(=O)OI(OC(C)=O)c1ccccc1.Ic1ccccc1
InChIInChI=1S/C10H11IO4.C6H5I.2C2H6/c1-8(12)14-11(15-9(2)13)10-6-4-3-5-7-10;7-6-4-2-1-3-5-6;2*1-2/h3-7H,1-2H3;1-5H;2*1-2H3
InChIKeyMLQQQYXAYFYQNH-UHFFFAOYSA-N
XLogP6.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.25
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[acetyloxy(phenyl)-λ3-iodanyl] acetate;methylimino(phenyl)-λ3-iodane
CID 160814180
iodobenzene;propan-2-one
CID 159413459
[acetyloxy-(4-hydroxyphenyl)-λ3-iodanyl] acetate
CID 154601304
[acetyloxy-[4-(bromomethyl)phenyl]-λ3-iodanyl] acetate
CID 121218050
[acetyloxy-[4-[tris[4-(diacetyloxy-λ3-iodanyl)phenyl]methyl]phenyl]-λ3-iodanyl] acetate
CID 11320826
[(5-tert-butyl-2-methylphenoxy)-phenyl-λ3-iodanyl] acetate
CID 135013411
bis(1,1'-biphenyl);ethane;iodobenzene;methane;methanol;methyl acetate;phenylboronic acid
CID 158699247
[acetyloxy(phenyl)-λ3-iodanyl] acetate;methanol;4-methyl-N-(phenyl-λ3-iodanylidene)benzenesulfonamide
CID 160967172
[acetyloxy-(2-bromophenyl)-λ3-iodanyl] acetate
CID 177460813
[acetyloxy(phenyl)-λ5-iodanylidyne]azaniumyliminoazanide
CID 100924232
[acetyloxy(phenyl)-λ3-iodanyl] acetate;9H-carbazole;2,7-diiodo-9H-xanthene;2,7-diiodoxanthen-9-one;molecular iodine;xanthen-9-one
CID 159276999
ethane;iodobenzene;methane;molecular hydrogen
CID 161119948

Frequently Asked Questions

What is the IUPAC name of [acetyloxy(phenyl)-λ3-iodanyl] acetate;ethane;iodobenzene?
The IUPAC name of [acetyloxy(phenyl)-λ3-iodanyl] acetate;ethane;iodobenzene (CID 159602441) is [acetyloxy(phenyl)-λ3-iodanyl] acetate;ethane;iodobenzene.
What is the SMILES notation for [acetyloxy(phenyl)-λ3-iodanyl] acetate;ethane;iodobenzene?
The canonical SMILES for [acetyloxy(phenyl)-λ3-iodanyl] acetate;ethane;iodobenzene is CC.CC.CC(=O)OI(OC(C)=O)c1ccccc1.Ic1ccccc1.
What is the InChIKey of [acetyloxy(phenyl)-λ3-iodanyl] acetate;ethane;iodobenzene?
The InChIKey is MLQQQYXAYFYQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11IO4.C6H5I.2C2H6/c1-8(12)14-11(15-9(2)13)10-6-4-3-5-7-10;7-6-4-2-1-3-5-6;2*1-2/h3-7H,1-2H3;1-5H;2*1-2H3.
What are the key properties of [acetyloxy(phenyl)-λ3-iodanyl] acetate;ethane;iodobenzene?
[acetyloxy(phenyl)-λ3-iodanyl] acetate;ethane;iodobenzene has a molecular weight of 586.25 g/mol, XLogP of 6.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [acetyloxy(phenyl)-λ3-iodanyl] acetate;ethane;iodobenzene is sourced from PubChem (CID 159602441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).