[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxy-6-iodophenyl] benzoate

C22H19IO7 — CID 168599357

IUPAC[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxy-6-iodophenyl] benzoate
SMILESCCOc1cc(C=C2C(=O)OC(C)(C)OC2=O)cc(I)c1OC(=O)c1ccccc1
InChIInChI=1S/C22H19IO7/c1-4-27-17-12-13(10-15-20(25)29-22(2,3)30-21(15)26)11-16(23)18(17)28-19(24)14-8-6-5-7-9-14/h5-12H,4H2,1-3H3
InChIKeyZHTZYRWIJZBECV-UHFFFAOYSA-N
MW522.29 g/mol
LogP4.13
Rot. Bonds5

About [4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxy-6-iodophenyl] benzoate

[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxy-6-iodophenyl] benzoate (PubChem CID 168599357) has the molecular formula C22H19IO7 and a molecular weight of 522.29 g/mol. Its IUPAC name is [4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxy-6-iodophenyl] benzoate.

Molecular Properties

Compound Name[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxy-6-iodophenyl] benzoate
PubChem CID168599357
Molecular FormulaC22H19IO7
Molecular Weight522.29 g/mol
Exact Mass522.02
IUPAC Name[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxy-6-iodophenyl] benzoate
SMILESCCOc1cc(C=C2C(=O)OC(C)(C)OC2=O)cc(I)c1OC(=O)c1ccccc1
InChIInChI=1S/C22H19IO7/c1-4-27-17-12-13(10-15-20(25)29-22(2,3)30-21(15)26)11-16(23)18(17)28-19(24)14-8-6-5-7-9-14/h5-12H,4H2,1-3H3
InChIKeyZHTZYRWIJZBECV-UHFFFAOYSA-N
XLogP4.13
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.29
LogP ≤ 54.13
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxy-6-iodophenyl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(3,4-diethoxy-5-iodophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599884
5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599354
5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599374
[2-ethoxy-6-iodo-4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 19665102
[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxyphenyl] 4-methylbenzoate
CID 168599678
[2-ethoxy-6-iodo-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] furan-2-carboxylate
CID 1295957
ethyl 2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 168599369
[2-ethoxy-6-iodo-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] acetate
CID 5125330
5-[(4-butoxy-3-iodo-5-methoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599371
[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxyphenyl] 2-chlorobenzoate
CID 168599681
[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenyl] acetate
CID 124550138
[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenyl] acetate
CID 3953410

Frequently Asked Questions

What is the IUPAC name of [4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxy-6-iodophenyl] benzoate?
The IUPAC name of [4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxy-6-iodophenyl] benzoate (CID 168599357) is [4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxy-6-iodophenyl] benzoate.
What is the SMILES notation for [4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxy-6-iodophenyl] benzoate?
The canonical SMILES for [4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxy-6-iodophenyl] benzoate is CCOc1cc(C=C2C(=O)OC(C)(C)OC2=O)cc(I)c1OC(=O)c1ccccc1.
What is the InChIKey of [4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxy-6-iodophenyl] benzoate?
The InChIKey is ZHTZYRWIJZBECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19IO7/c1-4-27-17-12-13(10-15-20(25)29-22(2,3)30-21(15)26)11-16(23)18(17)28-19(24)14-8-6-5-7-9-14/h5-12H,4H2,1-3H3.
What are the key properties of [4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxy-6-iodophenyl] benzoate?
[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxy-6-iodophenyl] benzoate has a molecular weight of 522.29 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxy-6-iodophenyl] benzoate is sourced from PubChem (CID 168599357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).