4-(N-phenylanilino)but-3-yn-2-one

C16H13NO — CID 12569706

IUPAC4-(N-phenylanilino)but-3-yn-2-one
SMILESCC(=O)C#CN(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H13NO/c1-14(18)12-13-17(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11H,1H3
InChIKeyPXUYTXLRSKQUNU-UHFFFAOYSA-N
MW235.29 g/mol
LogP3.37
Rot. Bonds2

About 4-(N-phenylanilino)but-3-yn-2-one

4-(N-phenylanilino)but-3-yn-2-one (PubChem CID 12569706) has the molecular formula C16H13NO and a molecular weight of 235.29 g/mol. Its IUPAC name is 4-(N-phenylanilino)but-3-yn-2-one.

Molecular Properties

Compound Name4-(N-phenylanilino)but-3-yn-2-one
PubChem CID12569706
Molecular FormulaC16H13NO
Molecular Weight235.29 g/mol
Exact Mass235.10
IUPAC Name4-(N-phenylanilino)but-3-yn-2-one
SMILESCC(=O)C#CN(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H13NO/c1-14(18)12-13-17(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11H,1H3
InChIKeyPXUYTXLRSKQUNU-UHFFFAOYSA-N
XLogP3.37
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-5-(N-phenylanilino)penta-2,4-diyn-1-one
CID 101110338
N-[4-(N-acetylanilino)phenyl]-N-phenylacetamide
CID 14470893
N,N-dimethylaniline;methanol
CID 143205399
N-acetyl-3-oxo-N-phenylbutanamide
CID 88604895
N-acetyl-2,2-difluoro-N-phenylacetamide
CID 175560848
1,1-bis(N-phenylanilino)propan-2-one
CID 141093268
2-(N-carboxyanilino)-2-oxoacetic acid
CID 69036482
N,N-dimethylaniline
CID 70392672
sodium;N,N-difluoroaniline;acetate
CID 162315438
N-[ethyl(methyl)carbamoyl]-N-phenylacetamide
CID 155277050
N-(carbamoylcarbamoyl)-N-phenylacetamide
CID 165346153
N-(bromomethyl)-N-phenylacetamide
CID 67904201

Frequently Asked Questions

What is the IUPAC name of 4-(N-phenylanilino)but-3-yn-2-one?
The IUPAC name of 4-(N-phenylanilino)but-3-yn-2-one (CID 12569706) is 4-(N-phenylanilino)but-3-yn-2-one.
What is the SMILES notation for 4-(N-phenylanilino)but-3-yn-2-one?
The canonical SMILES for 4-(N-phenylanilino)but-3-yn-2-one is CC(=O)C#CN(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-(N-phenylanilino)but-3-yn-2-one?
The InChIKey is PXUYTXLRSKQUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO/c1-14(18)12-13-17(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11H,1H3.
What are the key properties of 4-(N-phenylanilino)but-3-yn-2-one?
4-(N-phenylanilino)but-3-yn-2-one has a molecular weight of 235.29 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-phenylanilino)but-3-yn-2-one is sourced from PubChem (CID 12569706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).