2-benzyl-1-(4-methylphenyl)-4-phenyl-2-(2-phenylselanylethyl)but-3-yn-1-one

C32H28OSe — CID 57409292

IUPAC2-benzyl-1-(4-methylphenyl)-4-phenyl-2-(2-phenylselanylethyl)but-3-yn-1-one
SMILESCc1ccc(C(=O)C(C#Cc2ccccc2)(CC[Se]c2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C32H28OSe/c1-26-17-19-29(20-18-26)31(33)32(25-28-13-7-3-8-14-28,22-21-27-11-5-2-6-12-27)23-24-34-30-15-9-4-10-16-30/h2-20H,23-25H2,1H3
InChIKeyKLCJTGLITINHMY-UHFFFAOYSA-N
MW507.54 g/mol
LogP6.30
Rot. Bonds8

About 2-benzyl-1-(4-methylphenyl)-4-phenyl-2-(2-phenylselanylethyl)but-3-yn-1-one

2-benzyl-1-(4-methylphenyl)-4-phenyl-2-(2-phenylselanylethyl)but-3-yn-1-one (PubChem CID 57409292) has the molecular formula C32H28OSe and a molecular weight of 507.54 g/mol. Its IUPAC name is 2-benzyl-1-(4-methylphenyl)-4-phenyl-2-(2-phenylselanylethyl)but-3-yn-1-one.

Molecular Properties

Compound Name2-benzyl-1-(4-methylphenyl)-4-phenyl-2-(2-phenylselanylethyl)but-3-yn-1-one
PubChem CID57409292
Molecular FormulaC32H28OSe
Molecular Weight507.54 g/mol
Exact Mass508.13
IUPAC Name2-benzyl-1-(4-methylphenyl)-4-phenyl-2-(2-phenylselanylethyl)but-3-yn-1-one
SMILESCc1ccc(C(=O)C(C#Cc2ccccc2)(CC[Se]c2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C32H28OSe/c1-26-17-19-29(20-18-26)31(33)32(25-28-13-7-3-8-14-28,22-21-27-11-5-2-6-12-27)23-24-34-30-15-9-4-10-16-30/h2-20H,23-25H2,1H3
InChIKeyKLCJTGLITINHMY-UHFFFAOYSA-N
XLogP6.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.54
LogP ≤ 56.30
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'}

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Related Compounds

2-methyl-1-(4-methylphenyl)-4-phenylbut-3-yn-2-ol
CID 11680385
1-(4-methylphenyl)-3-phenylselanylpropan-1-one
CID 23246415
2,2-dimethyl-4-(4-methylphenyl)-1-phenylbut-3-yn-1-one
CID 101226784
4-phenyl-1-phenylselanylbut-3-yn-2-one
CID 146165168
ethynylbenzene;4-methylbenzoic acid
CID 174779581
benzoic acid;4-methylbenzoic acid
CID 71272637
2,2-dimethyl-1,3-diphenylpropan-1-one
CID 12892486
(3-benzyl-3-methylpenta-1,4-diynyl)benzene
CID 173077955
2-methyl-4-phenyl-2-(2,2,2-trifluoroethyl)-1-[4-(trifluoromethyl)phenyl]but-3-yn-1-one
CID 166441475
ethane;1-methyl-4-(2-phenylethynyl)benzene
CID 91544809
acetic acid;4-methylbenzoic acid
CID 68925030
2-[2-(4-methylphenyl)ethylsulfanyl]acetic acid
CID 28813923

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-(4-methylphenyl)-4-phenyl-2-(2-phenylselanylethyl)but-3-yn-1-one?
The IUPAC name of 2-benzyl-1-(4-methylphenyl)-4-phenyl-2-(2-phenylselanylethyl)but-3-yn-1-one (CID 57409292) is 2-benzyl-1-(4-methylphenyl)-4-phenyl-2-(2-phenylselanylethyl)but-3-yn-1-one.
What is the SMILES notation for 2-benzyl-1-(4-methylphenyl)-4-phenyl-2-(2-phenylselanylethyl)but-3-yn-1-one?
The canonical SMILES for 2-benzyl-1-(4-methylphenyl)-4-phenyl-2-(2-phenylselanylethyl)but-3-yn-1-one is Cc1ccc(C(=O)C(C#Cc2ccccc2)(CC[Se]c2ccccc2)Cc2ccccc2)cc1.
What is the InChIKey of 2-benzyl-1-(4-methylphenyl)-4-phenyl-2-(2-phenylselanylethyl)but-3-yn-1-one?
The InChIKey is KLCJTGLITINHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28OSe/c1-26-17-19-29(20-18-26)31(33)32(25-28-13-7-3-8-14-28,22-21-27-11-5-2-6-12-27)23-24-34-30-15-9-4-10-16-30/h2-20H,23-25H2,1H3.
What are the key properties of 2-benzyl-1-(4-methylphenyl)-4-phenyl-2-(2-phenylselanylethyl)but-3-yn-1-one?
2-benzyl-1-(4-methylphenyl)-4-phenyl-2-(2-phenylselanylethyl)but-3-yn-1-one has a molecular weight of 507.54 g/mol, XLogP of 6.30, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-(4-methylphenyl)-4-phenyl-2-(2-phenylselanylethyl)but-3-yn-1-one is sourced from PubChem (CID 57409292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).