(3E,5E)-3,5-bis[(3-bromo-4-hydroxyphenyl)methylidene]oxan-4-one

C19H14Br2O4 — CID 24827561

IUPAC(3E,5E)-3,5-bis[(3-bromo-4-hydroxyphenyl)methylidene]oxan-4-one
SMILESO=C1/C(=C/c2ccc(O)c(Br)c2)COC/C1=C\c1ccc(O)c(Br)c1
InChIInChI=1S/C19H14Br2O4/c20-15-7-11(1-3-17(15)22)5-13-9-25-10-14(19(13)24)6-12-2-4-18(23)16(21)8-12/h1-8,22-23H,9-10H2/b13-5+,14-6+
InChIKeyLCODDPXLJUAIEK-ACFHMISVSA-N
MW466.13 g/mol
LogP4.69
Rot. Bonds2

About (3E,5E)-3,5-bis[(3-bromo-4-hydroxyphenyl)methylidene]oxan-4-one

(3E,5E)-3,5-bis[(3-bromo-4-hydroxyphenyl)methylidene]oxan-4-one (PubChem CID 24827561) has the molecular formula C19H14Br2O4 and a molecular weight of 466.13 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[(3-bromo-4-hydroxyphenyl)methylidene]oxan-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-bis[(3-bromo-4-hydroxyphenyl)methylidene]oxan-4-one
PubChem CID24827561
Molecular FormulaC19H14Br2O4
Molecular Weight466.13 g/mol
Exact Mass463.93
IUPAC Name(3E,5E)-3,5-bis[(3-bromo-4-hydroxyphenyl)methylidene]oxan-4-one
SMILESO=C1/C(=C/c2ccc(O)c(Br)c2)COC/C1=C\c1ccc(O)c(Br)c1
InChIInChI=1S/C19H14Br2O4/c20-15-7-11(1-3-17(15)22)5-13-9-25-10-14(19(13)24)6-12-2-4-18(23)16(21)8-12/h1-8,22-23H,9-10H2/b13-5+,14-6+
InChIKeyLCODDPXLJUAIEK-ACFHMISVSA-N
XLogP4.69
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.13
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3E,5E)-3,5-bis[(3-bromo-4-hydroxyphenyl)methylidene]oxan-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3,5-bis[(3-bromo-4-hydroxyphenyl)methylidene]oxan-4-one?
The IUPAC name of (3E,5E)-3,5-bis[(3-bromo-4-hydroxyphenyl)methylidene]oxan-4-one (CID 24827561) is (3E,5E)-3,5-bis[(3-bromo-4-hydroxyphenyl)methylidene]oxan-4-one.
What is the SMILES notation for (3E,5E)-3,5-bis[(3-bromo-4-hydroxyphenyl)methylidene]oxan-4-one?
The canonical SMILES for (3E,5E)-3,5-bis[(3-bromo-4-hydroxyphenyl)methylidene]oxan-4-one is O=C1/C(=C/c2ccc(O)c(Br)c2)COC/C1=C\c1ccc(O)c(Br)c1.
What is the InChIKey of (3E,5E)-3,5-bis[(3-bromo-4-hydroxyphenyl)methylidene]oxan-4-one?
The InChIKey is LCODDPXLJUAIEK-ACFHMISVSA-N. The full InChI is InChI=1S/C19H14Br2O4/c20-15-7-11(1-3-17(15)22)5-13-9-25-10-14(19(13)24)6-12-2-4-18(23)16(21)8-12/h1-8,22-23H,9-10H2/b13-5+,14-6+.
What are the key properties of (3E,5E)-3,5-bis[(3-bromo-4-hydroxyphenyl)methylidene]oxan-4-one?
(3E,5E)-3,5-bis[(3-bromo-4-hydroxyphenyl)methylidene]oxan-4-one has a molecular weight of 466.13 g/mol, XLogP of 4.69, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3,5-bis[(3-bromo-4-hydroxyphenyl)methylidene]oxan-4-one is sourced from PubChem (CID 24827561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).