2-[[4-[(2-tert-butyl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile

C25H24INO6 — CID 2721450

IUPAC2-[[4-[(2-tert-butyl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile
SMILESCOc1cc(C=C2C(=O)OC(C)(C(C)(C)C)OC2=O)cc(I)c1OCc1ccccc1C#N
InChIInChI=1S/C25H24INO6/c1-24(2,3)25(4)32-22(28)18(23(29)33-25)10-15-11-19(26)21(20(12-15)30-5)31-14-17-9-7-6-8-16(17)13-27/h6-12H,14H2,1-5H3/b18-10-
InChIKeyBJPAQLXQVLYYNZ-ZDLGFXPLSA-N
MW561.37 g/mol
LogP5.00
Rot. Bonds5

About 2-[[4-[(2-tert-butyl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile

2-[[4-[(2-tert-butyl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile (PubChem CID 2721450) has the molecular formula C25H24INO6 and a molecular weight of 561.37 g/mol. Its IUPAC name is 2-[[4-[(2-tert-butyl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-[(2-tert-butyl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile
PubChem CID2721450
Molecular FormulaC25H24INO6
Molecular Weight561.37 g/mol
Exact Mass561.06
IUPAC Name2-[[4-[(2-tert-butyl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile
SMILESCOc1cc(C=C2C(=O)OC(C)(C(C)(C)C)OC2=O)cc(I)c1OCc1ccccc1C#N
InChIInChI=1S/C25H24INO6/c1-24(2,3)25(4)32-22(28)18(23(29)33-25)10-15-11-19(26)21(20(12-15)30-5)31-14-17-9-7-6-8-16(17)13-27/h6-12H,14H2,1-5H3/b18-10-
InChIKeyBJPAQLXQVLYYNZ-ZDLGFXPLSA-N
XLogP5.00
TPSA94.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.37
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-[[4-[(2-tert-butyl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile with MolForge

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Related Compounds

2-[[4-[(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile
CID 124539352
2-[[2-iodo-6-methoxy-4-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 3352957
2-[[2-iodo-6-methoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]methyl]benzonitrile
CID 5348924
2-[[4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile
CID 126239252
2-[[2-iodo-6-methoxy-4-[(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile
CID 5122815
2-[[2-iodo-6-methoxy-4-[(Z)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile
CID 6535033
2-[[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile
CID 50871398
2-[[4-[(Z)-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile
CID 126088647
[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]urea
CID 4669471
2-[(5E)-5-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 50871186
2-[[2-iodo-6-methoxy-4-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 126086283
5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599374

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-tert-butyl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[4-[(2-tert-butyl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile (CID 2721450) is 2-[[4-[(2-tert-butyl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-[(2-tert-butyl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[4-[(2-tert-butyl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile is COc1cc(C=C2C(=O)OC(C)(C(C)(C)C)OC2=O)cc(I)c1OCc1ccccc1C#N.
What is the InChIKey of 2-[[4-[(2-tert-butyl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile?
The InChIKey is BJPAQLXQVLYYNZ-ZDLGFXPLSA-N. The full InChI is InChI=1S/C25H24INO6/c1-24(2,3)25(4)32-22(28)18(23(29)33-25)10-15-11-19(26)21(20(12-15)30-5)31-14-17-9-7-6-8-16(17)13-27/h6-12H,14H2,1-5H3/b18-10-.
What are the key properties of 2-[[4-[(2-tert-butyl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile?
2-[[4-[(2-tert-butyl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile has a molecular weight of 561.37 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-tert-butyl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile is sourced from PubChem (CID 2721450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).