5-[(3-benzyl-4-hydroxy-5-methoxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione

C25H20O6 — CID 146281798

IUPAC5-[(3-benzyl-4-hydroxy-5-methoxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione
SMILESCOc1cc(C=C2C(=O)OC(c3ccccc3)OC2=O)cc(Cc2ccccc2)c1O
InChIInChI=1S/C25H20O6/c1-29-21-15-17(13-19(22(21)26)12-16-8-4-2-5-9-16)14-20-23(27)30-25(31-24(20)28)18-10-6-3-7-11-18/h2-11,13-15,25-26H,12H2,1H3/b20-14-
InChIKeyMZJOFGSWBDXXMV-ZHZULCJRSA-N
MW416.43 g/mol
LogP4.17
Rot. Bonds5

About 5-[(3-benzyl-4-hydroxy-5-methoxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione

5-[(3-benzyl-4-hydroxy-5-methoxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione (PubChem CID 146281798) has the molecular formula C25H20O6 and a molecular weight of 416.43 g/mol. Its IUPAC name is 5-[(3-benzyl-4-hydroxy-5-methoxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(3-benzyl-4-hydroxy-5-methoxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione
PubChem CID146281798
Molecular FormulaC25H20O6
Molecular Weight416.43 g/mol
Exact Mass416.13
IUPAC Name5-[(3-benzyl-4-hydroxy-5-methoxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione
SMILESCOc1cc(C=C2C(=O)OC(c3ccccc3)OC2=O)cc(Cc2ccccc2)c1O
InChIInChI=1S/C25H20O6/c1-29-21-15-17(13-19(22(21)26)12-16-8-4-2-5-9-16)14-20-23(27)30-25(31-24(20)28)18-10-6-3-7-11-18/h2-11,13-15,25-26H,12H2,1H3/b20-14-
InChIKeyMZJOFGSWBDXXMV-ZHZULCJRSA-N
XLogP4.17
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 5-[(3-benzyl-4-hydroxy-5-methoxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(3-benzyl-4-hydroxy-5-methoxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione (CID 146281798) is 5-[(3-benzyl-4-hydroxy-5-methoxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(3-benzyl-4-hydroxy-5-methoxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(3-benzyl-4-hydroxy-5-methoxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione is COc1cc(C=C2C(=O)OC(c3ccccc3)OC2=O)cc(Cc2ccccc2)c1O.
What is the InChIKey of 5-[(3-benzyl-4-hydroxy-5-methoxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione?
The InChIKey is MZJOFGSWBDXXMV-ZHZULCJRSA-N. The full InChI is InChI=1S/C25H20O6/c1-29-21-15-17(13-19(22(21)26)12-16-8-4-2-5-9-16)14-20-23(27)30-25(31-24(20)28)18-10-6-3-7-11-18/h2-11,13-15,25-26H,12H2,1H3/b20-14-.
What are the key properties of 5-[(3-benzyl-4-hydroxy-5-methoxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione?
5-[(3-benzyl-4-hydroxy-5-methoxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione has a molecular weight of 416.43 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-benzyl-4-hydroxy-5-methoxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 146281798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).