2-methyl-2-(2-methylpropyl)-5-[(4-phenylphenyl)-λ3-iodanylidene]-1,3-dioxane-4,6-dione

C21H21IO4 — CID 86276326

IUPAC2-methyl-2-(2-methylpropyl)-5-[(4-phenylphenyl)-λ3-iodanylidene]-1,3-dioxane-4,6-dione
SMILESCC(C)CC1(C)OC(=O)C(=Ic2ccc(-c3ccccc3)cc2)C(=O)O1
InChIInChI=1S/C21H21IO4/c1-14(2)13-21(3)25-19(23)18(20(24)26-21)22-17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-12,14H,13H2,1-3H3
InChIKeyOMSUZIJVZYGNRO-UHFFFAOYSA-N
MW464.30 g/mol
LogP4.53
Rot. Bonds4

About 2-methyl-2-(2-methylpropyl)-5-[(4-phenylphenyl)-λ3-iodanylidene]-1,3-dioxane-4,6-dione

2-methyl-2-(2-methylpropyl)-5-[(4-phenylphenyl)-λ3-iodanylidene]-1,3-dioxane-4,6-dione (PubChem CID 86276326) has the molecular formula C21H21IO4 and a molecular weight of 464.30 g/mol. Its IUPAC name is 2-methyl-2-(2-methylpropyl)-5-[(4-phenylphenyl)-λ3-iodanylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2-methyl-2-(2-methylpropyl)-5-[(4-phenylphenyl)-λ3-iodanylidene]-1,3-dioxane-4,6-dione
PubChem CID86276326
Molecular FormulaC21H21IO4
Molecular Weight464.30 g/mol
Exact Mass464.05
IUPAC Name2-methyl-2-(2-methylpropyl)-5-[(4-phenylphenyl)-λ3-iodanylidene]-1,3-dioxane-4,6-dione
SMILESCC(C)CC1(C)OC(=O)C(=Ic2ccc(-c3ccccc3)cc2)C(=O)O1
InChIInChI=1S/C21H21IO4/c1-14(2)13-21(3)25-19(23)18(20(24)26-21)22-17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-12,14H,13H2,1-3H3
InChIKeyOMSUZIJVZYGNRO-UHFFFAOYSA-N
XLogP4.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.30
LogP ≤ 54.53
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

2-methyl-5-methylidene-2-(2-methylpropyl)-1,3-dioxane-4,6-dione;1-methyl-4-phenylbenzene
CID 144916129
1-[(S)-2-methylpropylsulfinyl]-4-phenylbenzene
CID 139094070
3,4-dihydroxy-5-(2-methylpropyl)-5-phenylfuran-2-one
CID 70133587
N-(2-methylpropyl)-4-(4-phenylphenyl)benzamide
CID 145125410
2-hexyl-2-methyl-5-methylidene-1,3-dioxane-4,6-dione;1-methyl-4-phenylbenzene
CID 144916102
2,2-dimethyl-5-[[4-(4-phenylphenyl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168537073
5-hydroxy-4,4-dimethyl-5-(2-phenylpropyl)oxolan-2-one
CID 57024788
4-hydroxy-2,2-bis(2-methylpropyl)-5-(1-phenylpropyl)-3H-pyran-6-one
CID 54690998
methyl 4-[5-methyl-5-(2-methylpropyl)-6-oxo-3-phenyl-1,4-dihydropyrazin-2-yl]benzoate
CID 178031774
acetic acid;1-iodosyl-4-phenylbenzene
CID 160591801
1,4-bis[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzene;ethane;1-phenyl-4-[4-[4-[4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 162041275
1,4-diphenylbenzene;1-phenyl-4-(4-phenylphenyl)benzene
CID 162098364

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(2-methylpropyl)-5-[(4-phenylphenyl)-λ3-iodanylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2-methyl-2-(2-methylpropyl)-5-[(4-phenylphenyl)-λ3-iodanylidene]-1,3-dioxane-4,6-dione (CID 86276326) is 2-methyl-2-(2-methylpropyl)-5-[(4-phenylphenyl)-λ3-iodanylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2-methyl-2-(2-methylpropyl)-5-[(4-phenylphenyl)-λ3-iodanylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2-methyl-2-(2-methylpropyl)-5-[(4-phenylphenyl)-λ3-iodanylidene]-1,3-dioxane-4,6-dione is CC(C)CC1(C)OC(=O)C(=Ic2ccc(-c3ccccc3)cc2)C(=O)O1.
What is the InChIKey of 2-methyl-2-(2-methylpropyl)-5-[(4-phenylphenyl)-λ3-iodanylidene]-1,3-dioxane-4,6-dione?
The InChIKey is OMSUZIJVZYGNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21IO4/c1-14(2)13-21(3)25-19(23)18(20(24)26-21)22-17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-12,14H,13H2,1-3H3.
What are the key properties of 2-methyl-2-(2-methylpropyl)-5-[(4-phenylphenyl)-λ3-iodanylidene]-1,3-dioxane-4,6-dione?
2-methyl-2-(2-methylpropyl)-5-[(4-phenylphenyl)-λ3-iodanylidene]-1,3-dioxane-4,6-dione has a molecular weight of 464.30 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(2-methylpropyl)-5-[(4-phenylphenyl)-λ3-iodanylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 86276326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).