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

C17H10Br2O5 — CID 146281801

IUPAC5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione
SMILESO=C1OC(c2ccccc2)OC(=O)C1=Cc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C17H10Br2O5/c18-12-7-9(8-13(19)14(12)20)6-11-15(21)23-17(24-16(11)22)10-4-2-1-3-5-10/h1-8,17,20H/b11-6-
InChIKeyKYDBCIYJIDCIPC-WDZFZDKYSA-N
MW454.07 g/mol
LogP4.10
Rot. Bonds2

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

5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione (PubChem CID 146281801) has the molecular formula C17H10Br2O5 and a molecular weight of 454.07 g/mol. Its IUPAC name is 5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione
PubChem CID146281801
Molecular FormulaC17H10Br2O5
Molecular Weight454.07 g/mol
Exact Mass451.89
IUPAC Name5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione
SMILESO=C1OC(c2ccccc2)OC(=O)C1=Cc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C17H10Br2O5/c18-12-7-9(8-13(19)14(12)20)6-11-15(21)23-17(24-16(11)22)10-4-2-1-3-5-10/h1-8,17,20H/b11-6-
InChIKeyKYDBCIYJIDCIPC-WDZFZDKYSA-N
XLogP4.10
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.07
LogP ≤ 54.10
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-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione (CID 146281801) is 5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione is O=C1OC(c2ccccc2)OC(=O)C1=Cc1cc(Br)c(O)c(Br)c1.
What is the InChIKey of 5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione?
The InChIKey is KYDBCIYJIDCIPC-WDZFZDKYSA-N. The full InChI is InChI=1S/C17H10Br2O5/c18-12-7-9(8-13(19)14(12)20)6-11-15(21)23-17(24-16(11)22)10-4-2-1-3-5-10/h1-8,17,20H/b11-6-.
What are the key properties of 5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione?
5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione has a molecular weight of 454.07 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 146281801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).