(E)-1,5-diphenylpent-1-en-4-yn-3-one

C17H12O — CID 6294809

IUPAC(E)-1,5-diphenylpent-1-en-4-yn-3-one
SMILESO=C(C#Cc1ccccc1)/C=C/c1ccccc1
InChIInChI=1S/C17H12O/c18-17(13-11-15-7-3-1-4-8-15)14-12-16-9-5-2-6-10-16/h1-11,13H/b13-11+
InChIKeyMDUZBUIGEQDGQH-ACCUITESSA-N
MW232.28 g/mol
LogP3.32
Rot. Bonds2

About (E)-1,5-diphenylpent-1-en-4-yn-3-one

(E)-1,5-diphenylpent-1-en-4-yn-3-one (PubChem CID 6294809) has the molecular formula C17H12O and a molecular weight of 232.28 g/mol. Its IUPAC name is (E)-1,5-diphenylpent-1-en-4-yn-3-one.

Molecular Properties

Compound Name(E)-1,5-diphenylpent-1-en-4-yn-3-one
PubChem CID6294809
Molecular FormulaC17H12O
Molecular Weight232.28 g/mol
Exact Mass232.09
IUPAC Name(E)-1,5-diphenylpent-1-en-4-yn-3-one
SMILESO=C(C#Cc1ccccc1)/C=C/c1ccccc1
InChIInChI=1S/C17H12O/c18-17(13-11-15-7-3-1-4-8-15)14-12-16-9-5-2-6-10-16/h1-11,13H/b13-11+
InChIKeyMDUZBUIGEQDGQH-ACCUITESSA-N
XLogP3.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 53.32
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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Frequently Asked Questions

What is the IUPAC name of (E)-1,5-diphenylpent-1-en-4-yn-3-one?
The IUPAC name of (E)-1,5-diphenylpent-1-en-4-yn-3-one (CID 6294809) is (E)-1,5-diphenylpent-1-en-4-yn-3-one.
What is the SMILES notation for (E)-1,5-diphenylpent-1-en-4-yn-3-one?
The canonical SMILES for (E)-1,5-diphenylpent-1-en-4-yn-3-one is O=C(C#Cc1ccccc1)/C=C/c1ccccc1.
What is the InChIKey of (E)-1,5-diphenylpent-1-en-4-yn-3-one?
The InChIKey is MDUZBUIGEQDGQH-ACCUITESSA-N. The full InChI is InChI=1S/C17H12O/c18-17(13-11-15-7-3-1-4-8-15)14-12-16-9-5-2-6-10-16/h1-11,13H/b13-11+.
What are the key properties of (E)-1,5-diphenylpent-1-en-4-yn-3-one?
(E)-1,5-diphenylpent-1-en-4-yn-3-one has a molecular weight of 232.28 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,5-diphenylpent-1-en-4-yn-3-one is sourced from PubChem (CID 6294809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).