1-phenyl-2-phenylselanylbut-3-yn-1-one

C16H12OSe — CID 139265484

IUPAC1-phenyl-2-phenylselanylbut-3-yn-1-one
SMILESC#CC([Se]c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C16H12OSe/c1-2-15(18-14-11-7-4-8-12-14)16(17)13-9-5-3-6-10-13/h1,3-12,15H
InChIKeyMUFCPGAQZUSORU-UHFFFAOYSA-N
MW299.23 g/mol
LogP2.32
Rot. Bonds4

About 1-phenyl-2-phenylselanylbut-3-yn-1-one

1-phenyl-2-phenylselanylbut-3-yn-1-one (PubChem CID 139265484) has the molecular formula C16H12OSe and a molecular weight of 299.23 g/mol. Its IUPAC name is 1-phenyl-2-phenylselanylbut-3-yn-1-one.

Molecular Properties

Compound Name1-phenyl-2-phenylselanylbut-3-yn-1-one
PubChem CID139265484
Molecular FormulaC16H12OSe
Molecular Weight299.23 g/mol
Exact Mass300.01
IUPAC Name1-phenyl-2-phenylselanylbut-3-yn-1-one
SMILESC#CC([Se]c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C16H12OSe/c1-2-15(18-14-11-7-4-8-12-14)16(17)13-9-5-3-6-10-13/h1,3-12,15H
InChIKeyMUFCPGAQZUSORU-UHFFFAOYSA-N
XLogP2.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.23
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-phenyl-2-phenylselanylbut-3-yn-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,5-dibromo-1,6-diphenylhexane-1,6-dione
CID 2762432
2,3-dibenzoyl-1,4-diphenylbutane-1,4-dione
CID 4277936
(2R,3R)-2-ethyl-1,3-diphenylpent-4-yn-1-one
CID 122219287
2-benzyl-1-phenylpent-4-yn-1-one
CID 101071946
(2S)-2-bromo-3-chloro-1-phenylpropan-1-one
CID 98590199
bis(1,2-diphenylethane-1,2-dione);dihydrochloride
CID 67930699
2-ethyl-1,3-diphenylpropane-1,3-dione
CID 10514968
1,6-diphenyl-2,5-bis(piperidin-1-ylmethyl)hexane-1,6-dione;dihydrochloride
CID 3078025
(4S)-4-amino-5-oxo-5-phenylpentanoic acid
CID 95949821
2,3-dimethoxy-1-phenylpropan-1-one
CID 90073170
1-[2-(phenylselanylmethoxy)phenyl]prop-2-yn-1-ol
CID 10591551
2-bromo-1-phenylethanone;hydrochloride
CID 172844250

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-phenylselanylbut-3-yn-1-one?
The IUPAC name of 1-phenyl-2-phenylselanylbut-3-yn-1-one (CID 139265484) is 1-phenyl-2-phenylselanylbut-3-yn-1-one.
What is the SMILES notation for 1-phenyl-2-phenylselanylbut-3-yn-1-one?
The canonical SMILES for 1-phenyl-2-phenylselanylbut-3-yn-1-one is C#CC([Se]c1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of 1-phenyl-2-phenylselanylbut-3-yn-1-one?
The InChIKey is MUFCPGAQZUSORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12OSe/c1-2-15(18-14-11-7-4-8-12-14)16(17)13-9-5-3-6-10-13/h1,3-12,15H.
What are the key properties of 1-phenyl-2-phenylselanylbut-3-yn-1-one?
1-phenyl-2-phenylselanylbut-3-yn-1-one has a molecular weight of 299.23 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-phenylselanylbut-3-yn-1-one is sourced from PubChem (CID 139265484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).