2,2-diethyl-1,3-dioxane-4,6-dione;1-iodo-4-phenylbenzene

C20H21IO4 — CID 118355437

IUPAC2,2-diethyl-1,3-dioxane-4,6-dione;1-iodo-4-phenylbenzene
SMILESCCC1(CC)OC(=O)CC(=O)O1.Ic1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H9I.C8H12O4/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-3-8(4-2)11-6(9)5-7(10)12-8/h1-9H;3-5H2,1-2H3
InChIKeyVSAFROYUJCWTAU-UHFFFAOYSA-N
MW452.29 g/mol
LogP4.95
Rot. Bonds3

About 2,2-diethyl-1,3-dioxane-4,6-dione;1-iodo-4-phenylbenzene

2,2-diethyl-1,3-dioxane-4,6-dione;1-iodo-4-phenylbenzene (PubChem CID 118355437) has the molecular formula C20H21IO4 and a molecular weight of 452.29 g/mol. Its IUPAC name is 2,2-diethyl-1,3-dioxane-4,6-dione;1-iodo-4-phenylbenzene.

Molecular Properties

Compound Name2,2-diethyl-1,3-dioxane-4,6-dione;1-iodo-4-phenylbenzene
PubChem CID118355437
Molecular FormulaC20H21IO4
Molecular Weight452.29 g/mol
Exact Mass452.05
IUPAC Name2,2-diethyl-1,3-dioxane-4,6-dione;1-iodo-4-phenylbenzene
SMILESCCC1(CC)OC(=O)CC(=O)O1.Ic1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H9I.C8H12O4/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-3-8(4-2)11-6(9)5-7(10)12-8/h1-9H;3-5H2,1-2H3
InChIKeyVSAFROYUJCWTAU-UHFFFAOYSA-N
XLogP4.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.29
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-iodo-4-phenylmethoxybenzene;2-methyl-2-phenyl-1,3-dioxane-4,6-dione
CID 129073286
N-[4-(4-iodophenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 131842725
2-ethoxy-2-phenyl-1,3-dioxane-4,6-dione
CID 154445395
2,2-diethyl-3-(4-phenylphenyl)cyclobutan-1-one
CID 81416301
2-(4-phenylphenyl)-1,3-dioxane-4,6-dione
CID 57182416
1-iodo-4-(2-phenylcyclobuten-1-yl)benzene
CID 10616539
1-bromo-4-(4-iodophenyl)benzene;1-bromo-4-phenylbenzene
CID 162245084
2,2-dimethyl-1,3-dioxane-4,6-dione;methanol;methyl 3-oxo-4-(4-phenylphenyl)butanoate;2-(4-phenylphenyl)acetic acid
CID 158381745
(2,4-diethyl-5-phenylcyclopenta-1,4-dien-1-yl)benzene
CID 139667552
2-chloro-2-ethyl-1,3-dioxane-4,6-dione
CID 69248636
4-(4-iodophenyl)-N-[4-(4-iodophenyl)phenyl]-N-phenylaniline
CID 139751422
(5S)-5-ethyl-5-hydroxy-3-methyl-2-phenylcyclopent-2-en-1-one
CID 132501242

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-1,3-dioxane-4,6-dione;1-iodo-4-phenylbenzene?
The IUPAC name of 2,2-diethyl-1,3-dioxane-4,6-dione;1-iodo-4-phenylbenzene (CID 118355437) is 2,2-diethyl-1,3-dioxane-4,6-dione;1-iodo-4-phenylbenzene.
What is the SMILES notation for 2,2-diethyl-1,3-dioxane-4,6-dione;1-iodo-4-phenylbenzene?
The canonical SMILES for 2,2-diethyl-1,3-dioxane-4,6-dione;1-iodo-4-phenylbenzene is CCC1(CC)OC(=O)CC(=O)O1.Ic1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2,2-diethyl-1,3-dioxane-4,6-dione;1-iodo-4-phenylbenzene?
The InChIKey is VSAFROYUJCWTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9I.C8H12O4/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-3-8(4-2)11-6(9)5-7(10)12-8/h1-9H;3-5H2,1-2H3.
What are the key properties of 2,2-diethyl-1,3-dioxane-4,6-dione;1-iodo-4-phenylbenzene?
2,2-diethyl-1,3-dioxane-4,6-dione;1-iodo-4-phenylbenzene has a molecular weight of 452.29 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-1,3-dioxane-4,6-dione;1-iodo-4-phenylbenzene is sourced from PubChem (CID 118355437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).