2-benzyl-1-phenylpent-4-yn-1-one

C18H16O — CID 101071946

IUPAC2-benzyl-1-phenylpent-4-yn-1-one
SMILESC#CCC(Cc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C18H16O/c1-2-9-17(14-15-10-5-3-6-11-15)18(19)16-12-7-4-8-13-16/h1,3-8,10-13,17H,9,14H2
InChIKeyOPJQJZHVLLNJHL-UHFFFAOYSA-N
MW248.33 g/mol
LogP3.75
Rot. Bonds5

About 2-benzyl-1-phenylpent-4-yn-1-one

2-benzyl-1-phenylpent-4-yn-1-one (PubChem CID 101071946) has the molecular formula C18H16O and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-benzyl-1-phenylpent-4-yn-1-one.

Molecular Properties

Compound Name2-benzyl-1-phenylpent-4-yn-1-one
PubChem CID101071946
Molecular FormulaC18H16O
Molecular Weight248.33 g/mol
Exact Mass248.12
IUPAC Name2-benzyl-1-phenylpent-4-yn-1-one
SMILESC#CCC(Cc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C18H16O/c1-2-9-17(14-15-10-5-3-6-11-15)18(19)16-12-7-4-8-13-16/h1,3-8,10-13,17H,9,14H2
InChIKeyOPJQJZHVLLNJHL-UHFFFAOYSA-N
XLogP3.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-3-methoxy-1-phenylpropan-1-one
CID 177312202
(2R)-2-benzyl-3-(dimethylamino)-1-phenylpropan-1-one
CID 97356031
(Z)-2-benzyl-1,4,5-triphenylpent-4-en-1-one
CID 164673773
(2S)-2-methylsulfonyl-1,3-diphenylpropan-1-one
CID 135042830
2-[2-(1-oxo-1,3-diphenylpropan-2-yl)sulfanylethylsulfanyl]-1,3-diphenylpropan-1-one
CID 175703291
2-(dimethylamino)-1,3-diphenylpropan-1-one;hydrochloride
CID 15945335
azane;2-benzyl-3-hydroxypropanoic acid
CID 70116076
1-phenylpent-4-yne-2,3-diol
CID 54350652
2-benzyl-3-iodopropanoic acid
CID 1542
N-hex-5-yn-3-yl-3-phenyl-2-sulfanylpropanamide
CID 107035321
(3R)-3-benzyl-4-oxo-4-phenacylsulfanylbutanoic acid
CID 139267723
N-deuterio-N-[(2S)-1-oxo-1,3-diphenylpropan-2-yl]acetamide
CID 141364621

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-phenylpent-4-yn-1-one?
The IUPAC name of 2-benzyl-1-phenylpent-4-yn-1-one (CID 101071946) is 2-benzyl-1-phenylpent-4-yn-1-one.
What is the SMILES notation for 2-benzyl-1-phenylpent-4-yn-1-one?
The canonical SMILES for 2-benzyl-1-phenylpent-4-yn-1-one is C#CCC(Cc1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of 2-benzyl-1-phenylpent-4-yn-1-one?
The InChIKey is OPJQJZHVLLNJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O/c1-2-9-17(14-15-10-5-3-6-11-15)18(19)16-12-7-4-8-13-16/h1,3-8,10-13,17H,9,14H2.
What are the key properties of 2-benzyl-1-phenylpent-4-yn-1-one?
2-benzyl-1-phenylpent-4-yn-1-one has a molecular weight of 248.33 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-phenylpent-4-yn-1-one is sourced from PubChem (CID 101071946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).