2-(4-phenylphenyl)-1,3-dioxane-4,6-dione

C16H12O4 — CID 57182416

IUPAC2-(4-phenylphenyl)-1,3-dioxane-4,6-dione
SMILESO=C1CC(=O)OC(c2ccc(-c3ccccc3)cc2)O1
InChIInChI=1S/C16H12O4/c17-14-10-15(18)20-16(19-14)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9,16H,10H2
InChIKeyVMESQLXTMJBOTB-UHFFFAOYSA-N
MW268.27 g/mol
LogP2.84
Rot. Bonds2

About 2-(4-phenylphenyl)-1,3-dioxane-4,6-dione

2-(4-phenylphenyl)-1,3-dioxane-4,6-dione (PubChem CID 57182416) has the molecular formula C16H12O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is 2-(4-phenylphenyl)-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2-(4-phenylphenyl)-1,3-dioxane-4,6-dione
PubChem CID57182416
Molecular FormulaC16H12O4
Molecular Weight268.27 g/mol
Exact Mass268.07
IUPAC Name2-(4-phenylphenyl)-1,3-dioxane-4,6-dione
SMILESO=C1CC(=O)OC(c2ccc(-c3ccccc3)cc2)O1
InChIInChI=1S/C16H12O4/c17-14-10-15(18)20-16(19-14)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9,16H,10H2
InChIKeyVMESQLXTMJBOTB-UHFFFAOYSA-N
XLogP2.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylphenyl)-1,3-dioxane-4,6-dione?
The IUPAC name of 2-(4-phenylphenyl)-1,3-dioxane-4,6-dione (CID 57182416) is 2-(4-phenylphenyl)-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2-(4-phenylphenyl)-1,3-dioxane-4,6-dione?
The canonical SMILES for 2-(4-phenylphenyl)-1,3-dioxane-4,6-dione is O=C1CC(=O)OC(c2ccc(-c3ccccc3)cc2)O1.
What is the InChIKey of 2-(4-phenylphenyl)-1,3-dioxane-4,6-dione?
The InChIKey is VMESQLXTMJBOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O4/c17-14-10-15(18)20-16(19-14)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9,16H,10H2.
What are the key properties of 2-(4-phenylphenyl)-1,3-dioxane-4,6-dione?
2-(4-phenylphenyl)-1,3-dioxane-4,6-dione has a molecular weight of 268.27 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylphenyl)-1,3-dioxane-4,6-dione is sourced from PubChem (CID 57182416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).