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

C18H13BrO6 — CID 1207440

IUPAC5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione
SMILESCOc1cc(C=C2C(=O)OC(c3ccccc3)OC2=O)cc(Br)c1O
InChIInChI=1S/C18H13BrO6/c1-23-14-9-10(8-13(19)15(14)20)7-12-16(21)24-18(25-17(12)22)11-5-3-2-4-6-11/h2-9,18,20H,1H3/b12-7-
InChIKeyJNZSQGFQTPSVAW-GHXNOFRVSA-N
MW405.20 g/mol
LogP3.35
Rot. Bonds3

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

5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione (PubChem CID 1207440) has the molecular formula C18H13BrO6 and a molecular weight of 405.20 g/mol. Its IUPAC name is 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione
PubChem CID1207440
Molecular FormulaC18H13BrO6
Molecular Weight405.20 g/mol
Exact Mass403.99
IUPAC Name5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione
SMILESCOc1cc(C=C2C(=O)OC(c3ccccc3)OC2=O)cc(Br)c1O
InChIInChI=1S/C18H13BrO6/c1-23-14-9-10(8-13(19)15(14)20)7-12-16(21)24-18(25-17(12)22)11-5-3-2-4-6-11/h2-9,18,20H,1H3/b12-7-
InChIKeyJNZSQGFQTPSVAW-GHXNOFRVSA-N
XLogP3.35
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.20
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione (CID 1207440) is 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione is COc1cc(C=C2C(=O)OC(c3ccccc3)OC2=O)cc(Br)c1O.
What is the InChIKey of 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione?
The InChIKey is JNZSQGFQTPSVAW-GHXNOFRVSA-N. The full InChI is InChI=1S/C18H13BrO6/c1-23-14-9-10(8-13(19)15(14)20)7-12-16(21)24-18(25-17(12)22)11-5-3-2-4-6-11/h2-9,18,20H,1H3/b12-7-.
What are the key properties of 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione?
5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione has a molecular weight of 405.20 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 1207440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).