5-benzylidene-2-methyl-2-phenyl-1,3-dioxane-4,6-dione

C18H14O4 — CID 846139

IUPAC5-benzylidene-2-methyl-2-phenyl-1,3-dioxane-4,6-dione
SMILESCC1(c2ccccc2)OC(=O)C(=Cc2ccccc2)C(=O)O1
InChIInChI=1S/C18H14O4/c1-18(14-10-6-3-7-11-14)21-16(19)15(17(20)22-18)12-13-8-4-2-5-9-13/h2-12H,1H3/b15-12-
InChIKeyWCULJZHLXCSKHM-QINSGFPZSA-N
MW294.31 g/mol
LogP3.04
Rot. Bonds2

About 5-benzylidene-2-methyl-2-phenyl-1,3-dioxane-4,6-dione

5-benzylidene-2-methyl-2-phenyl-1,3-dioxane-4,6-dione (PubChem CID 846139) has the molecular formula C18H14O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is 5-benzylidene-2-methyl-2-phenyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-benzylidene-2-methyl-2-phenyl-1,3-dioxane-4,6-dione
PubChem CID846139
Molecular FormulaC18H14O4
Molecular Weight294.31 g/mol
Exact Mass294.09
IUPAC Name5-benzylidene-2-methyl-2-phenyl-1,3-dioxane-4,6-dione
SMILESCC1(c2ccccc2)OC(=O)C(=Cc2ccccc2)C(=O)O1
InChIInChI=1S/C18H14O4/c1-18(14-10-6-3-7-11-14)21-16(19)15(17(20)22-18)12-13-8-4-2-5-9-13/h2-12H,1H3/b15-12-
InChIKeyWCULJZHLXCSKHM-QINSGFPZSA-N
XLogP3.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 53.04
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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Frequently Asked Questions

What is the IUPAC name of 5-benzylidene-2-methyl-2-phenyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-benzylidene-2-methyl-2-phenyl-1,3-dioxane-4,6-dione (CID 846139) is 5-benzylidene-2-methyl-2-phenyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-benzylidene-2-methyl-2-phenyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-benzylidene-2-methyl-2-phenyl-1,3-dioxane-4,6-dione is CC1(c2ccccc2)OC(=O)C(=Cc2ccccc2)C(=O)O1.
What is the InChIKey of 5-benzylidene-2-methyl-2-phenyl-1,3-dioxane-4,6-dione?
The InChIKey is WCULJZHLXCSKHM-QINSGFPZSA-N. The full InChI is InChI=1S/C18H14O4/c1-18(14-10-6-3-7-11-14)21-16(19)15(17(20)22-18)12-13-8-4-2-5-9-13/h2-12H,1H3/b15-12-.
What are the key properties of 5-benzylidene-2-methyl-2-phenyl-1,3-dioxane-4,6-dione?
5-benzylidene-2-methyl-2-phenyl-1,3-dioxane-4,6-dione has a molecular weight of 294.31 g/mol, XLogP of 3.04, 2 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-phenyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 846139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).