2,2-dimethyl-5-[[2-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]methylidene]-1,3-dioxane-4,6-dione

C24H26O7 — CID 101474657

IUPAC2,2-dimethyl-5-[[2-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]methylidene]-1,3-dioxane-4,6-dione
SMILESCOc1cc(CCc2ccccc2C=C2C(=O)OC(C)(C)OC2=O)cc(OC)c1OC
InChIInChI=1S/C24H26O7/c1-24(2)30-22(25)18(23(26)31-24)14-17-9-7-6-8-16(17)11-10-15-12-19(27-3)21(29-5)20(13-15)28-4/h6-9,12-14H,10-11H2,1-5H3
InChIKeyOPESLXLWPLLLOC-UHFFFAOYSA-N
MW426.47 g/mol
LogP3.72
Rot. Bonds7

About 2,2-dimethyl-5-[[2-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]methylidene]-1,3-dioxane-4,6-dione

2,2-dimethyl-5-[[2-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]methylidene]-1,3-dioxane-4,6-dione (PubChem CID 101474657) has the molecular formula C24H26O7 and a molecular weight of 426.47 g/mol. Its IUPAC name is 2,2-dimethyl-5-[[2-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[[2-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]methylidene]-1,3-dioxane-4,6-dione
PubChem CID101474657
Molecular FormulaC24H26O7
Molecular Weight426.47 g/mol
Exact Mass426.17
IUPAC Name2,2-dimethyl-5-[[2-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]methylidene]-1,3-dioxane-4,6-dione
SMILESCOc1cc(CCc2ccccc2C=C2C(=O)OC(C)(C)OC2=O)cc(OC)c1OC
InChIInChI=1S/C24H26O7/c1-24(2)30-22(25)18(23(26)31-24)14-17-9-7-6-8-16(17)11-10-15-12-19(27-3)21(29-5)20(13-15)28-4/h6-9,12-14H,10-11H2,1-5H3
InChIKeyOPESLXLWPLLLOC-UHFFFAOYSA-N
XLogP3.72
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.72
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-dioxane-4,6-dione
CID 2733006
5-[(3,4-dimethoxy-5-phenylmethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598853
2,2-dimethyl-5-[(2,3,6-trimethoxyphenyl)methylidene]-1,3-dioxane-4,6-dione
CID 168597747
1-[2-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]ethanone
CID 135057699
5-[(5-ethyl-2-hydroxy-3-methoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168597771
[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-4-methoxyphenyl]boronic acid
CID 168599060
5-[(3,5-dimethoxynaphthalen-2-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599232
5-[[2-(2-hydroxyethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600128
5-[[2-(3-methoxyphenoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598306
5-[[2-[(dibutylamino)methyl]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598014
5-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599440
5-[[3-(hydroxymethyl)-4-methoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600371

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[[2-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[[2-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]methylidene]-1,3-dioxane-4,6-dione (CID 101474657) is 2,2-dimethyl-5-[[2-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[[2-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[[2-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]methylidene]-1,3-dioxane-4,6-dione is COc1cc(CCc2ccccc2C=C2C(=O)OC(C)(C)OC2=O)cc(OC)c1OC.
What is the InChIKey of 2,2-dimethyl-5-[[2-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is OPESLXLWPLLLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O7/c1-24(2)30-22(25)18(23(26)31-24)14-17-9-7-6-8-16(17)11-10-15-12-19(27-3)21(29-5)20(13-15)28-4/h6-9,12-14H,10-11H2,1-5H3.
What are the key properties of 2,2-dimethyl-5-[[2-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[[2-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 426.47 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[[2-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 101474657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).