1-(4-bromophenyl)-5-phenylpenta-1,4-diyn-3-one

C17H9BrO — CID 154711026

IUPAC1-(4-bromophenyl)-5-phenylpenta-1,4-diyn-3-one
SMILESO=C(C#Cc1ccccc1)C#Cc1ccc(Br)cc1
InChIInChI=1S/C17H9BrO/c18-16-10-6-15(7-11-16)9-13-17(19)12-8-14-4-2-1-3-5-14/h1-7,10-11H
InChIKeyUFOBYABKYVXYOK-UHFFFAOYSA-N
MW309.16 g/mol
LogP3.42
Rot. Bonds

About 1-(4-bromophenyl)-5-phenylpenta-1,4-diyn-3-one

1-(4-bromophenyl)-5-phenylpenta-1,4-diyn-3-one (PubChem CID 154711026) has the molecular formula C17H9BrO and a molecular weight of 309.16 g/mol. Its IUPAC name is 1-(4-bromophenyl)-5-phenylpenta-1,4-diyn-3-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-5-phenylpenta-1,4-diyn-3-one
PubChem CID154711026
Molecular FormulaC17H9BrO
Molecular Weight309.16 g/mol
Exact Mass307.98
IUPAC Name1-(4-bromophenyl)-5-phenylpenta-1,4-diyn-3-one
SMILESO=C(C#Cc1ccccc1)C#Cc1ccc(Br)cc1
InChIInChI=1S/C17H9BrO/c18-16-10-6-15(7-11-16)9-13-17(19)12-8-14-4-2-1-3-5-14/h1-7,10-11H
InChIKeyUFOBYABKYVXYOK-UHFFFAOYSA-N
XLogP3.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 53.42
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-5-phenylpenta-1,4-diyn-3-one?
The IUPAC name of 1-(4-bromophenyl)-5-phenylpenta-1,4-diyn-3-one (CID 154711026) is 1-(4-bromophenyl)-5-phenylpenta-1,4-diyn-3-one.
What is the SMILES notation for 1-(4-bromophenyl)-5-phenylpenta-1,4-diyn-3-one?
The canonical SMILES for 1-(4-bromophenyl)-5-phenylpenta-1,4-diyn-3-one is O=C(C#Cc1ccccc1)C#Cc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-5-phenylpenta-1,4-diyn-3-one?
The InChIKey is UFOBYABKYVXYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9BrO/c18-16-10-6-15(7-11-16)9-13-17(19)12-8-14-4-2-1-3-5-14/h1-7,10-11H.
What are the key properties of 1-(4-bromophenyl)-5-phenylpenta-1,4-diyn-3-one?
1-(4-bromophenyl)-5-phenylpenta-1,4-diyn-3-one has a molecular weight of 309.16 g/mol, XLogP of 3.42, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-5-phenylpenta-1,4-diyn-3-one is sourced from PubChem (CID 154711026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).