1,5-bis(4-fluorophenyl)penta-1,4-diyn-3-one

C17H8F2O — CID 73055764

IUPAC1,5-bis(4-fluorophenyl)penta-1,4-diyn-3-one
SMILESO=C(C#Cc1ccc(F)cc1)C#Cc1ccc(F)cc1
InChIInChI=1S/C17H8F2O/c18-15-7-1-13(2-8-15)5-11-17(20)12-6-14-3-9-16(19)10-4-14/h1-4,7-10H
InChIKeyZKUKIKWLUMLWLX-UHFFFAOYSA-N
MW266.25 g/mol
LogP2.94
Rot. Bonds

About 1,5-bis(4-fluorophenyl)penta-1,4-diyn-3-one

1,5-bis(4-fluorophenyl)penta-1,4-diyn-3-one (PubChem CID 73055764) has the molecular formula C17H8F2O and a molecular weight of 266.25 g/mol. Its IUPAC name is 1,5-bis(4-fluorophenyl)penta-1,4-diyn-3-one.

Molecular Properties

Compound Name1,5-bis(4-fluorophenyl)penta-1,4-diyn-3-one
PubChem CID73055764
Molecular FormulaC17H8F2O
Molecular Weight266.25 g/mol
Exact Mass266.05
IUPAC Name1,5-bis(4-fluorophenyl)penta-1,4-diyn-3-one
SMILESO=C(C#Cc1ccc(F)cc1)C#Cc1ccc(F)cc1
InChIInChI=1S/C17H8F2O/c18-15-7-1-13(2-8-15)5-11-17(20)12-6-14-3-9-16(19)10-4-14/h1-4,7-10H
InChIKeyZKUKIKWLUMLWLX-UHFFFAOYSA-N
XLogP2.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_yne_A(1)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(1E,4E)-1,5-Diphenyl-1,4-pentadien-3-one
CID 640180
Dibenzalacetone, (1Z,4E)-
CID 1549622
4-Phenyl-3-butyn-2-one
CID 74555
(1E,4E)-1,5-Bis(4-(trifluoromethyl)phenyl)-1,4-pentadien-3-one
CID 5373276
Dibenzylidene acetone
CID 95417
1,1,1-Trifluoro-4-phenyl-but-3-yn-2-one
CID 11127227
1,5-Diphenyl-1,4-pentadiyn-3-one
CID 152118
(1E,4E)-1,5-bis(4-fluorophenyl)penta-1,4-dien-3-one
CID 1268251
(2E,5E)-2,5-bis[(4-fluorophenyl)methylidene]cyclopentan-1-one
CID 1551387
1,5-Diphenyl-pent-1-EN-4-YN-3-one
CID 6294809
1,9-Diphenylnona-1,3,6,8-tetraen-5-one
CID 101802
(1E,4E)-1,5-Bis(2,6-difluorophenyl)penta-1,4-dien-3-one
CID 18760299

Frequently Asked Questions

What is the IUPAC name of 1,5-bis(4-fluorophenyl)penta-1,4-diyn-3-one?
The IUPAC name of 1,5-bis(4-fluorophenyl)penta-1,4-diyn-3-one (CID 73055764) is 1,5-bis(4-fluorophenyl)penta-1,4-diyn-3-one.
What is the SMILES notation for 1,5-bis(4-fluorophenyl)penta-1,4-diyn-3-one?
The canonical SMILES for 1,5-bis(4-fluorophenyl)penta-1,4-diyn-3-one is O=C(C#Cc1ccc(F)cc1)C#Cc1ccc(F)cc1.
What is the InChIKey of 1,5-bis(4-fluorophenyl)penta-1,4-diyn-3-one?
The InChIKey is ZKUKIKWLUMLWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8F2O/c18-15-7-1-13(2-8-15)5-11-17(20)12-6-14-3-9-16(19)10-4-14/h1-4,7-10H.
What are the key properties of 1,5-bis(4-fluorophenyl)penta-1,4-diyn-3-one?
1,5-bis(4-fluorophenyl)penta-1,4-diyn-3-one has a molecular weight of 266.25 g/mol, XLogP of 2.94, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(4-fluorophenyl)penta-1,4-diyn-3-one is sourced from PubChem (CID 73055764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).