(1E,4E)-1,5-bis(5-bromofuran-2-yl)penta-1,4-dien-3-one

C13H8Br2O3 — CID 6306847

IUPAC(1E,4E)-1,5-bis(5-bromofuran-2-yl)penta-1,4-dien-3-one
SMILESO=C(/C=C/c1ccc(Br)o1)/C=C/c1ccc(Br)o1
InChIInChI=1S/C13H8Br2O3/c14-12-7-5-10(17-12)3-1-9(16)2-4-11-6-8-13(15)18-11/h1-8H/b3-1+,4-2+
InChIKeySSMQVHZAPAULLU-ZPUQHVIOSA-N
MW372.01 g/mol
LogP4.69
Rot. Bonds4

About (1E,4E)-1,5-bis(5-bromofuran-2-yl)penta-1,4-dien-3-one

(1E,4E)-1,5-bis(5-bromofuran-2-yl)penta-1,4-dien-3-one (PubChem CID 6306847) has the molecular formula C13H8Br2O3 and a molecular weight of 372.01 g/mol. Its IUPAC name is (1E,4E)-1,5-bis(5-bromofuran-2-yl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1,5-bis(5-bromofuran-2-yl)penta-1,4-dien-3-one
PubChem CID6306847
Molecular FormulaC13H8Br2O3
Molecular Weight372.01 g/mol
Exact Mass369.88
IUPAC Name(1E,4E)-1,5-bis(5-bromofuran-2-yl)penta-1,4-dien-3-one
SMILESO=C(/C=C/c1ccc(Br)o1)/C=C/c1ccc(Br)o1
InChIInChI=1S/C13H8Br2O3/c14-12-7-5-10(17-12)3-1-9(16)2-4-11-6-8-13(15)18-11/h1-8H/b3-1+,4-2+
InChIKeySSMQVHZAPAULLU-ZPUQHVIOSA-N
XLogP4.69
TPSA43.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.01
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1,5-bis(5-bromofuran-2-yl)penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1,5-bis(5-bromofuran-2-yl)penta-1,4-dien-3-one (CID 6306847) is (1E,4E)-1,5-bis(5-bromofuran-2-yl)penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1,5-bis(5-bromofuran-2-yl)penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1,5-bis(5-bromofuran-2-yl)penta-1,4-dien-3-one is O=C(/C=C/c1ccc(Br)o1)/C=C/c1ccc(Br)o1.
What is the InChIKey of (1E,4E)-1,5-bis(5-bromofuran-2-yl)penta-1,4-dien-3-one?
The InChIKey is SSMQVHZAPAULLU-ZPUQHVIOSA-N. The full InChI is InChI=1S/C13H8Br2O3/c14-12-7-5-10(17-12)3-1-9(16)2-4-11-6-8-13(15)18-11/h1-8H/b3-1+,4-2+.
What are the key properties of (1E,4E)-1,5-bis(5-bromofuran-2-yl)penta-1,4-dien-3-one?
(1E,4E)-1,5-bis(5-bromofuran-2-yl)penta-1,4-dien-3-one has a molecular weight of 372.01 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1,5-bis(5-bromofuran-2-yl)penta-1,4-dien-3-one is sourced from PubChem (CID 6306847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).