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

C19H12Br4O4 — CID 24827562

IUPAC(3E,5E)-3,5-bis[(3,5-dibromo-4-hydroxyphenyl)methylidene]oxan-4-one
SMILESO=C1/C(=C/c2cc(Br)c(O)c(Br)c2)COC/C1=C\c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C19H12Br4O4/c20-13-3-9(4-14(21)18(13)25)1-11-7-27-8-12(17(11)24)2-10-5-15(22)19(26)16(23)6-10/h1-6,25-26H,7-8H2/b11-1+,12-2+
InChIKeyJEDNMNJCJIIYJR-NJDSBKIZSA-N
MW623.92 g/mol
LogP6.21
Rot. Bonds2

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

(3E,5E)-3,5-bis[(3,5-dibromo-4-hydroxyphenyl)methylidene]oxan-4-one (PubChem CID 24827562) has the molecular formula C19H12Br4O4 and a molecular weight of 623.92 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[(3,5-dibromo-4-hydroxyphenyl)methylidene]oxan-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-bis[(3,5-dibromo-4-hydroxyphenyl)methylidene]oxan-4-one
PubChem CID24827562
Molecular FormulaC19H12Br4O4
Molecular Weight623.92 g/mol
Exact Mass619.75
IUPAC Name(3E,5E)-3,5-bis[(3,5-dibromo-4-hydroxyphenyl)methylidene]oxan-4-one
SMILESO=C1/C(=C/c2cc(Br)c(O)c(Br)c2)COC/C1=C\c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C19H12Br4O4/c20-13-3-9(4-14(21)18(13)25)1-11-7-27-8-12(17(11)24)2-10-5-15(22)19(26)16(23)6-10/h1-6,25-26H,7-8H2/b11-1+,12-2+
InChIKeyJEDNMNJCJIIYJR-NJDSBKIZSA-N
XLogP6.21
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.92
LogP ≤ 56.21
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[(3,5-dibromo-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[(3,5-dibromo-4-hydroxyphenyl)methylidene]oxan-4-one?
The IUPAC name of (3E,5E)-3,5-bis[(3,5-dibromo-4-hydroxyphenyl)methylidene]oxan-4-one (CID 24827562) is (3E,5E)-3,5-bis[(3,5-dibromo-4-hydroxyphenyl)methylidene]oxan-4-one.
What is the SMILES notation for (3E,5E)-3,5-bis[(3,5-dibromo-4-hydroxyphenyl)methylidene]oxan-4-one?
The canonical SMILES for (3E,5E)-3,5-bis[(3,5-dibromo-4-hydroxyphenyl)methylidene]oxan-4-one is O=C1/C(=C/c2cc(Br)c(O)c(Br)c2)COC/C1=C\c1cc(Br)c(O)c(Br)c1.
What is the InChIKey of (3E,5E)-3,5-bis[(3,5-dibromo-4-hydroxyphenyl)methylidene]oxan-4-one?
The InChIKey is JEDNMNJCJIIYJR-NJDSBKIZSA-N. The full InChI is InChI=1S/C19H12Br4O4/c20-13-3-9(4-14(21)18(13)25)1-11-7-27-8-12(17(11)24)2-10-5-15(22)19(26)16(23)6-10/h1-6,25-26H,7-8H2/b11-1+,12-2+.
What are the key properties of (3E,5E)-3,5-bis[(3,5-dibromo-4-hydroxyphenyl)methylidene]oxan-4-one?
(3E,5E)-3,5-bis[(3,5-dibromo-4-hydroxyphenyl)methylidene]oxan-4-one has a molecular weight of 623.92 g/mol, XLogP of 6.21, 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[(3,5-dibromo-4-hydroxyphenyl)methylidene]oxan-4-one is sourced from PubChem (CID 24827562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).