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

C17H11BrO5 — CID 146281805

IUPAC5-[(3-bromo-4-hydroxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione
SMILESO=C1OC(c2ccccc2)OC(=O)C1=Cc1ccc(O)c(Br)c1
InChIInChI=1S/C17H11BrO5/c18-13-9-10(6-7-14(13)19)8-12-15(20)22-17(23-16(12)21)11-4-2-1-3-5-11/h1-9,17,19H/b12-8-
InChIKeyRSWOWPQBBHZSEM-WQLSENKSSA-N
MW375.17 g/mol
LogP3.34
Rot. Bonds2

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

5-[(3-bromo-4-hydroxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione (PubChem CID 146281805) has the molecular formula C17H11BrO5 and a molecular weight of 375.17 g/mol. Its IUPAC name is 5-[(3-bromo-4-hydroxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(3-bromo-4-hydroxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione
PubChem CID146281805
Molecular FormulaC17H11BrO5
Molecular Weight375.17 g/mol
Exact Mass373.98
IUPAC Name5-[(3-bromo-4-hydroxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione
SMILESO=C1OC(c2ccccc2)OC(=O)C1=Cc1ccc(O)c(Br)c1
InChIInChI=1S/C17H11BrO5/c18-13-9-10(6-7-14(13)19)8-12-15(20)22-17(23-16(12)21)11-4-2-1-3-5-11/h1-9,17,19H/b12-8-
InChIKeyRSWOWPQBBHZSEM-WQLSENKSSA-N
XLogP3.34
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.17
LogP ≤ 53.34
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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Related Compounds

CID 1207440
CID 1207440
CID 146281800
CID 146281800
CID 146281801
CID 146281801
CID 705436
CID 705436
CID 4140403
CID 4140403
CID 146281799
CID 146281799
CID 146281802
CID 146281802
CID 71451250
CID 71451250
CID 24827561
CID 24827561
CID 24827562
CID 24827562
CID 162654582
CID 162654582
CID 162660103
CID 162660103

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-4-hydroxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(3-bromo-4-hydroxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione (CID 146281805) is 5-[(3-bromo-4-hydroxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(3-bromo-4-hydroxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(3-bromo-4-hydroxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione is O=C1OC(c2ccccc2)OC(=O)C1=Cc1ccc(O)c(Br)c1.
What is the InChIKey of 5-[(3-bromo-4-hydroxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione?
The InChIKey is RSWOWPQBBHZSEM-WQLSENKSSA-N. The full InChI is InChI=1S/C17H11BrO5/c18-13-9-10(6-7-14(13)19)8-12-15(20)22-17(23-16(12)21)11-4-2-1-3-5-11/h1-9,17,19H/b12-8-.
What are the key properties of 5-[(3-bromo-4-hydroxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione?
5-[(3-bromo-4-hydroxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione has a molecular weight of 375.17 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-4-hydroxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 146281805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).