1,2-diphenylbuta-2,3-dien-1-one

C16H12O — CID 44551870

IUPAC1,2-diphenylbuta-2,3-dien-1-one
SMILESC=C=C(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C16H12O/c1-2-15(13-9-5-3-6-10-13)16(17)14-11-7-4-8-12-14/h3-12H,1H2
InChIKeyQQKJBUXKYULSIX-UHFFFAOYSA-N
MW220.27 g/mol
LogP3.74
Rot. Bonds3

About 1,2-diphenylbuta-2,3-dien-1-one

1,2-diphenylbuta-2,3-dien-1-one (PubChem CID 44551870) has the molecular formula C16H12O and a molecular weight of 220.27 g/mol. Its IUPAC name is 1,2-diphenylbuta-2,3-dien-1-one.

Molecular Properties

Compound Name1,2-diphenylbuta-2,3-dien-1-one
PubChem CID44551870
Molecular FormulaC16H12O
Molecular Weight220.27 g/mol
Exact Mass220.09
IUPAC Name1,2-diphenylbuta-2,3-dien-1-one
SMILESC=C=C(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C16H12O/c1-2-15(13-9-5-3-6-10-13)16(17)14-11-7-4-8-12-14/h3-12H,1H2
InChIKeyQQKJBUXKYULSIX-UHFFFAOYSA-N
XLogP3.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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
bis(1,2-diphenylethane-1,2-dione);silylidenezirconium
CID 158973097
2-oxo-2-phenylacetic acid;yttrium
CID 20801354
2,3-dibenzoylbuta-1,3-diene-1,4-dione
CID 134874664
1,2-diphenylethane-1,2-dione;methane;1,1,2,2-tetrachloroethene
CID 88738435
3-oxo-2-phenylprop-2-enoyl chloride
CID 10773734
1-phenyl-2-phosphorosoethane-1,2-dione;hydrate
CID 174267019

Frequently Asked Questions

What is the IUPAC name of 1,2-diphenylbuta-2,3-dien-1-one?
The IUPAC name of 1,2-diphenylbuta-2,3-dien-1-one (CID 44551870) is 1,2-diphenylbuta-2,3-dien-1-one.
What is the SMILES notation for 1,2-diphenylbuta-2,3-dien-1-one?
The canonical SMILES for 1,2-diphenylbuta-2,3-dien-1-one is C=C=C(C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 1,2-diphenylbuta-2,3-dien-1-one?
The InChIKey is QQKJBUXKYULSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O/c1-2-15(13-9-5-3-6-10-13)16(17)14-11-7-4-8-12-14/h3-12H,1H2.
What are the key properties of 1,2-diphenylbuta-2,3-dien-1-one?
1,2-diphenylbuta-2,3-dien-1-one has a molecular weight of 220.27 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diphenylbuta-2,3-dien-1-one is sourced from PubChem (CID 44551870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).