5-[(3,4-diethoxy-5-iodophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C17H19IO6 — CID 168599884

IUPAC5-[(3,4-diethoxy-5-iodophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCOc1cc(C=C2C(=O)OC(C)(C)OC2=O)cc(I)c1OCC
InChIInChI=1S/C17H19IO6/c1-5-21-13-9-10(8-12(18)14(13)22-6-2)7-11-15(19)23-17(3,4)24-16(11)20/h7-9H,5-6H2,1-4H3
InChIKeyPBFNCUMUALPHJK-UHFFFAOYSA-N
MW446.24 g/mol
LogP3.31
Rot. Bonds5

About 5-[(3,4-diethoxy-5-iodophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[(3,4-diethoxy-5-iodophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168599884) has the molecular formula C17H19IO6 and a molecular weight of 446.24 g/mol. Its IUPAC name is 5-[(3,4-diethoxy-5-iodophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(3,4-diethoxy-5-iodophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168599884
Molecular FormulaC17H19IO6
Molecular Weight446.24 g/mol
Exact Mass446.02
IUPAC Name5-[(3,4-diethoxy-5-iodophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCOc1cc(C=C2C(=O)OC(C)(C)OC2=O)cc(I)c1OCC
InChIInChI=1S/C17H19IO6/c1-5-21-13-9-10(8-12(18)14(13)22-6-2)7-11-15(19)23-17(3,4)24-16(11)20/h7-9H,5-6H2,1-4H3
InChIKeyPBFNCUMUALPHJK-UHFFFAOYSA-N
XLogP3.31
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.24
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 5-[(3,4-diethoxy-5-iodophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione 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-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599374
5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599354
[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxy-6-iodophenyl] benzoate
CID 168599357
5-[(4-butoxy-3-iodo-5-methoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599371
ethyl 2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 168599369
5-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599437
5-[(3-ethoxy-4-methylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168597943
2-[2-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-6-ethoxyphenoxy]acetamide
CID 168599825
5-[(3,4-diethoxy-5-iodophenyl)methylidene]-3-ethylimidazolidine-2,4-dione
CID 73380585
4-[(3,4-diethoxy-5-iodophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 4095018
5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168597869
2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetic acid
CID 1292033

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-diethoxy-5-iodophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(3,4-diethoxy-5-iodophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168599884) is 5-[(3,4-diethoxy-5-iodophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(3,4-diethoxy-5-iodophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(3,4-diethoxy-5-iodophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CCOc1cc(C=C2C(=O)OC(C)(C)OC2=O)cc(I)c1OCC.
What is the InChIKey of 5-[(3,4-diethoxy-5-iodophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is PBFNCUMUALPHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19IO6/c1-5-21-13-9-10(8-12(18)14(13)22-6-2)7-11-15(19)23-17(3,4)24-16(11)20/h7-9H,5-6H2,1-4H3.
What are the key properties of 5-[(3,4-diethoxy-5-iodophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(3,4-diethoxy-5-iodophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 446.24 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-diethoxy-5-iodophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168599884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).