2-benzylidene-1,4-diphenylbut-3-yn-1-one

C23H16O — CID 75059883

IUPAC2-benzylidene-1,4-diphenylbut-3-yn-1-one
SMILESO=C(C(C#Cc1ccccc1)=Cc1ccccc1)c1ccccc1
InChIInChI=1S/C23H16O/c24-23(21-14-8-3-9-15-21)22(18-20-12-6-2-7-13-20)17-16-19-10-4-1-5-11-19/h1-15,18H
InChIKeyVFVGCEKHDCEJBP-UHFFFAOYSA-N
MW308.38 g/mol
LogP5.00
Rot. Bonds3

About 2-benzylidene-1,4-diphenylbut-3-yn-1-one

2-benzylidene-1,4-diphenylbut-3-yn-1-one (PubChem CID 75059883) has the molecular formula C23H16O and a molecular weight of 308.38 g/mol. Its IUPAC name is 2-benzylidene-1,4-diphenylbut-3-yn-1-one.

Molecular Properties

Compound Name2-benzylidene-1,4-diphenylbut-3-yn-1-one
PubChem CID75059883
Molecular FormulaC23H16O
Molecular Weight308.38 g/mol
Exact Mass308.12
IUPAC Name2-benzylidene-1,4-diphenylbut-3-yn-1-one
SMILESO=C(C(C#Cc1ccccc1)=Cc1ccccc1)c1ccccc1
InChIInChI=1S/C23H16O/c24-23(21-14-8-3-9-15-21)22(18-20-12-6-2-7-13-20)17-16-19-10-4-1-5-11-19/h1-15,18H
InChIKeyVFVGCEKHDCEJBP-UHFFFAOYSA-N
XLogP5.00
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.38
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-benzylidene-1-(4-chlorophenyl)-4-phenylbut-3-yn-1-one
CID 44632248
(3E)-3-benzylidene-1-phenylhept-1-yn-4-one
CID 162373117
(2E)-2-(ethoxymethylidene)-1,4-diphenylbut-3-yn-1-one
CID 102203131
4-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]benzonitrile
CID 5388647
dimethyl 2-[(E)-4-benzoyl-5-phenylpent-4-en-2-ynyl]-2-[3-(4-methoxyphenyl)prop-2-ynyl]propanedioate
CID 139256120
(Z)-2-[(Z)-3-oxo-1,3-diphenylprop-1-en-2-yl]sulfanyl-1,3-diphenylprop-2-en-1-one
CID 11476367
3-(4-aminophenyl)-2-benzoylprop-2-enenitrile
CID 58543575
(E,4E)-6-(4-methylphenyl)-4-[(4-methylphenyl)methylidene]-3-phenylhex-2-en-5-ynal
CID 139192251
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
(E)-2-benzoyl-3-(4-hydroxy-3,5-diiodophenyl)prop-2-enenitrile
CID 21381872
(E)-2-benzoyl-3-[4-(dimethylamino)phenyl]prop-2-enenitrile
CID 5388631
(E)-2-benzoyl-3-(3-iodophenyl)prop-2-enenitrile
CID 21381998

Frequently Asked Questions

What is the IUPAC name of 2-benzylidene-1,4-diphenylbut-3-yn-1-one?
The IUPAC name of 2-benzylidene-1,4-diphenylbut-3-yn-1-one (CID 75059883) is 2-benzylidene-1,4-diphenylbut-3-yn-1-one.
What is the SMILES notation for 2-benzylidene-1,4-diphenylbut-3-yn-1-one?
The canonical SMILES for 2-benzylidene-1,4-diphenylbut-3-yn-1-one is O=C(C(C#Cc1ccccc1)=Cc1ccccc1)c1ccccc1.
What is the InChIKey of 2-benzylidene-1,4-diphenylbut-3-yn-1-one?
The InChIKey is VFVGCEKHDCEJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16O/c24-23(21-14-8-3-9-15-21)22(18-20-12-6-2-7-13-20)17-16-19-10-4-1-5-11-19/h1-15,18H.
What are the key properties of 2-benzylidene-1,4-diphenylbut-3-yn-1-one?
2-benzylidene-1,4-diphenylbut-3-yn-1-one has a molecular weight of 308.38 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylidene-1,4-diphenylbut-3-yn-1-one is sourced from PubChem (CID 75059883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).