5-[(4-hydroxyphenyl)methylidene]-2-methyl-2-phenyl-1,3-dioxane-4,6-dione

C18H14O5 — CID 705436

IUPAC5-[(4-hydroxyphenyl)methylidene]-2-methyl-2-phenyl-1,3-dioxane-4,6-dione
SMILESCC1(c2ccccc2)OC(=O)C(=Cc2ccc(O)cc2)C(=O)O1
InChIInChI=1S/C18H14O5/c1-18(13-5-3-2-4-6-13)22-16(20)15(17(21)23-18)11-12-7-9-14(19)10-8-12/h2-11,19H,1H3/b15-11-
InChIKeyIBDRPPYAWZEODK-PTNGSMBKSA-N
MW310.31 g/mol
LogP2.75
Rot. Bonds2

About 5-[(4-hydroxyphenyl)methylidene]-2-methyl-2-phenyl-1,3-dioxane-4,6-dione

5-[(4-hydroxyphenyl)methylidene]-2-methyl-2-phenyl-1,3-dioxane-4,6-dione (PubChem CID 705436) has the molecular formula C18H14O5 and a molecular weight of 310.31 g/mol. Its IUPAC name is 5-[(4-hydroxyphenyl)methylidene]-2-methyl-2-phenyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(4-hydroxyphenyl)methylidene]-2-methyl-2-phenyl-1,3-dioxane-4,6-dione
PubChem CID705436
Molecular FormulaC18H14O5
Molecular Weight310.31 g/mol
Exact Mass310.08
IUPAC Name5-[(4-hydroxyphenyl)methylidene]-2-methyl-2-phenyl-1,3-dioxane-4,6-dione
SMILESCC1(c2ccccc2)OC(=O)C(=Cc2ccc(O)cc2)C(=O)O1
InChIInChI=1S/C18H14O5/c1-18(13-5-3-2-4-6-13)22-16(20)15(17(21)23-18)11-12-7-9-14(19)10-8-12/h2-11,19H,1H3/b15-11-
InChIKeyIBDRPPYAWZEODK-PTNGSMBKSA-N
XLogP2.75
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(4-hydroxyphenyl)methylidene]-2-methyl-2-phenyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(4-hydroxyphenyl)methylidene]-2-methyl-2-phenyl-1,3-dioxane-4,6-dione (CID 705436) is 5-[(4-hydroxyphenyl)methylidene]-2-methyl-2-phenyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(4-hydroxyphenyl)methylidene]-2-methyl-2-phenyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(4-hydroxyphenyl)methylidene]-2-methyl-2-phenyl-1,3-dioxane-4,6-dione is CC1(c2ccccc2)OC(=O)C(=Cc2ccc(O)cc2)C(=O)O1.
What is the InChIKey of 5-[(4-hydroxyphenyl)methylidene]-2-methyl-2-phenyl-1,3-dioxane-4,6-dione?
The InChIKey is IBDRPPYAWZEODK-PTNGSMBKSA-N. The full InChI is InChI=1S/C18H14O5/c1-18(13-5-3-2-4-6-13)22-16(20)15(17(21)23-18)11-12-7-9-14(19)10-8-12/h2-11,19H,1H3/b15-11-.
What are the key properties of 5-[(4-hydroxyphenyl)methylidene]-2-methyl-2-phenyl-1,3-dioxane-4,6-dione?
5-[(4-hydroxyphenyl)methylidene]-2-methyl-2-phenyl-1,3-dioxane-4,6-dione has a molecular weight of 310.31 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-hydroxyphenyl)methylidene]-2-methyl-2-phenyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 705436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).