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

C19H15BrO5 — CID 168598323

IUPAC5-[[4-(4-bromophenoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2ccc(Oc3ccc(Br)cc3)cc2)C(=O)O1
InChIInChI=1S/C19H15BrO5/c1-19(2)24-17(21)16(18(22)25-19)11-12-3-7-14(8-4-12)23-15-9-5-13(20)6-10-15/h3-11H,1-2H3
InChIKeyHVFMTAIBPPYRMN-UHFFFAOYSA-N
MW403.23 g/mol
LogP4.46
Rot. Bonds3

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

5-[[4-(4-bromophenoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168598323) has the molecular formula C19H15BrO5 and a molecular weight of 403.23 g/mol. Its IUPAC name is 5-[[4-(4-bromophenoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[4-(4-bromophenoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168598323
Molecular FormulaC19H15BrO5
Molecular Weight403.23 g/mol
Exact Mass402.01
IUPAC Name5-[[4-(4-bromophenoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2ccc(Oc3ccc(Br)cc3)cc2)C(=O)O1
InChIInChI=1S/C19H15BrO5/c1-19(2)24-17(21)16(18(22)25-19)11-12-3-7-14(8-4-12)23-15-9-5-13(20)6-10-15/h3-11H,1-2H3
InChIKeyHVFMTAIBPPYRMN-UHFFFAOYSA-N
XLogP4.46
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.23
LogP ≤ 54.46
H-Bond Donors ≤ 50
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-(4-bromophenoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[4-(4-bromophenoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168598323) is 5-[[4-(4-bromophenoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[4-(4-bromophenoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[4-(4-bromophenoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=Cc2ccc(Oc3ccc(Br)cc3)cc2)C(=O)O1.
What is the InChIKey of 5-[[4-(4-bromophenoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is HVFMTAIBPPYRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrO5/c1-19(2)24-17(21)16(18(22)25-19)11-12-3-7-14(8-4-12)23-15-9-5-13(20)6-10-15/h3-11H,1-2H3.
What are the key properties of 5-[[4-(4-bromophenoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[4-(4-bromophenoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 403.23 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-bromophenoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168598323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).