5-benzylidene-2-methyl-2-(2-phenylethyl)-1,3-dioxane-4,6-dione

C20H18O4 — CID 11975726

IUPAC5-benzylidene-2-methyl-2-(2-phenylethyl)-1,3-dioxane-4,6-dione
SMILESCC1(CCc2ccccc2)OC(=O)C(=Cc2ccccc2)C(=O)O1
InChIInChI=1S/C20H18O4/c1-20(13-12-15-8-4-2-5-9-15)23-18(21)17(19(22)24-20)14-16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3/b17-14-
InChIKeyGHENHDZJDQYQMX-VKAVYKQESA-N
MW322.36 g/mol
LogP3.52
Rot. Bonds4

About 5-benzylidene-2-methyl-2-(2-phenylethyl)-1,3-dioxane-4,6-dione

5-benzylidene-2-methyl-2-(2-phenylethyl)-1,3-dioxane-4,6-dione (PubChem CID 11975726) has the molecular formula C20H18O4 and a molecular weight of 322.36 g/mol. Its IUPAC name is 5-benzylidene-2-methyl-2-(2-phenylethyl)-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-benzylidene-2-methyl-2-(2-phenylethyl)-1,3-dioxane-4,6-dione
PubChem CID11975726
Molecular FormulaC20H18O4
Molecular Weight322.36 g/mol
Exact Mass322.12
IUPAC Name5-benzylidene-2-methyl-2-(2-phenylethyl)-1,3-dioxane-4,6-dione
SMILESCC1(CCc2ccccc2)OC(=O)C(=Cc2ccccc2)C(=O)O1
InChIInChI=1S/C20H18O4/c1-20(13-12-15-8-4-2-5-9-15)23-18(21)17(19(22)24-20)14-16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3/b17-14-
InChIKeyGHENHDZJDQYQMX-VKAVYKQESA-N
XLogP3.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(4-propylphenyl)methylidene]-1,3-dioxane-4,6-dione
CID 168598319
5-[[3,5-bis(phenylmethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599819
2,6,6-trimethyl-2-(2-phenylethyl)-1,3-dioxan-4-one
CID 71368033
2,5-dimethyl-2-(2-phenylethyl)-1,3-dioxane-5-carbaldehyde
CID 171591221
2,4-dimethyl-2-(2-phenylethyl)-1,3-benzodioxole
CID 143158230
2,2-dimethyl-5-[(3-phenoxyphenyl)methylidene]-1,3-dioxane-4,6-dione
CID 168598804
5-[(3,4-dimethoxy-5-phenylmethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598853
(4R)-4-methyl-5-methylidene-4-(2-phenylethyl)-1,3-dioxolan-2-one
CID 715850
5-[[3-[(dibutylamino)methyl]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598029
5-[[3-(butoxymethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598113
5-[(4-benzylsulfanyl-3-nitrophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598842
4-hydroxybenzaldehyde;5-[(4-hydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 159254163

Frequently Asked Questions

What is the IUPAC name of 5-benzylidene-2-methyl-2-(2-phenylethyl)-1,3-dioxane-4,6-dione?
The IUPAC name of 5-benzylidene-2-methyl-2-(2-phenylethyl)-1,3-dioxane-4,6-dione (CID 11975726) is 5-benzylidene-2-methyl-2-(2-phenylethyl)-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-benzylidene-2-methyl-2-(2-phenylethyl)-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-benzylidene-2-methyl-2-(2-phenylethyl)-1,3-dioxane-4,6-dione is CC1(CCc2ccccc2)OC(=O)C(=Cc2ccccc2)C(=O)O1.
What is the InChIKey of 5-benzylidene-2-methyl-2-(2-phenylethyl)-1,3-dioxane-4,6-dione?
The InChIKey is GHENHDZJDQYQMX-VKAVYKQESA-N. The full InChI is InChI=1S/C20H18O4/c1-20(13-12-15-8-4-2-5-9-15)23-18(21)17(19(22)24-20)14-16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3/b17-14-.
What are the key properties of 5-benzylidene-2-methyl-2-(2-phenylethyl)-1,3-dioxane-4,6-dione?
5-benzylidene-2-methyl-2-(2-phenylethyl)-1,3-dioxane-4,6-dione has a molecular weight of 322.36 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylidene-2-methyl-2-(2-phenylethyl)-1,3-dioxane-4,6-dione is sourced from PubChem (CID 11975726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).