2,3-dibenzoylbuta-1,3-diene-1,4-dione

C18H10O4 — CID 134874664

IUPAC2,3-dibenzoylbuta-1,3-diene-1,4-dione
SMILESO=C=C(C(=O)c1ccccc1)C(=C=O)C(=O)c1ccccc1
InChIInChI=1S/C18H10O4/c19-11-15(17(21)13-7-3-1-4-8-13)16(12-20)18(22)14-9-5-2-6-10-14/h1-10H
InChIKeyJQRQDRKKDZSWQQ-UHFFFAOYSA-N
MW290.27 g/mol
LogP2.27
Rot. Bonds5

About 2,3-dibenzoylbuta-1,3-diene-1,4-dione

2,3-dibenzoylbuta-1,3-diene-1,4-dione (PubChem CID 134874664) has the molecular formula C18H10O4 and a molecular weight of 290.27 g/mol. Its IUPAC name is 2,3-dibenzoylbuta-1,3-diene-1,4-dione.

Molecular Properties

Compound Name2,3-dibenzoylbuta-1,3-diene-1,4-dione
PubChem CID134874664
Molecular FormulaC18H10O4
Molecular Weight290.27 g/mol
Exact Mass290.06
IUPAC Name2,3-dibenzoylbuta-1,3-diene-1,4-dione
SMILESO=C=C(C(=O)c1ccccc1)C(=C=O)C(=O)c1ccccc1
InChIInChI=1S/C18H10O4/c19-11-15(17(21)13-7-3-1-4-8-13)16(12-20)18(22)14-9-5-2-6-10-14/h1-10H
InChIKeyJQRQDRKKDZSWQQ-UHFFFAOYSA-N
XLogP2.27
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
bis(1,2-diphenylethane-1,2-dione);dihydrochloride
CID 67930699
1,2-diphenylethane-1,2-dione bromide
CID 86754555
1,2-diphenylethane-1,2-dione;hydrofluoride
CID 158476796
1,2-diphenylethane-1,2-dione;iron
CID 70488368
1,2-diphenylethane-1,2-dione;sulfane
CID 159672950
2-oxo-2-phenylacetic acid;yttrium
CID 20801354
bis(1,2-diphenylethane-1,2-dione);silylidenezirconium
CID 158973097
1,2-diphenylethane-1,2-dione;methane;1,1,2,2-tetrachloroethene
CID 88738435
3-oxo-2-phenylprop-2-enoyl chloride
CID 10773734
1,2-diphenylbuta-2,3-dien-1-one
CID 44551870
diphenylmethanone;isocyanic acid
CID 87839825

Frequently Asked Questions

What is the IUPAC name of 2,3-dibenzoylbuta-1,3-diene-1,4-dione?
The IUPAC name of 2,3-dibenzoylbuta-1,3-diene-1,4-dione (CID 134874664) is 2,3-dibenzoylbuta-1,3-diene-1,4-dione.
What is the SMILES notation for 2,3-dibenzoylbuta-1,3-diene-1,4-dione?
The canonical SMILES for 2,3-dibenzoylbuta-1,3-diene-1,4-dione is O=C=C(C(=O)c1ccccc1)C(=C=O)C(=O)c1ccccc1.
What is the InChIKey of 2,3-dibenzoylbuta-1,3-diene-1,4-dione?
The InChIKey is JQRQDRKKDZSWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10O4/c19-11-15(17(21)13-7-3-1-4-8-13)16(12-20)18(22)14-9-5-2-6-10-14/h1-10H.
What are the key properties of 2,3-dibenzoylbuta-1,3-diene-1,4-dione?
2,3-dibenzoylbuta-1,3-diene-1,4-dione has a molecular weight of 290.27 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibenzoylbuta-1,3-diene-1,4-dione is sourced from PubChem (CID 134874664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).