1-Butanone, 1-phenyl-4-(4-pyridinyl)-

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Basic information

CAS: 101089-46-7
Standard SMILES: O=C(CCCc1ccncc1)c1ccccc1
InChIKey: KKTFGAZNZKVDJT-UHFFFAOYSA-N
Molecular formula: C15H15NO
Average molar mass: 225.28 g/mol
Monoisotopic mass: 225.1153641

Names & identifiers

Preferred name: 1-Butanone, 1-phenyl-4-(4-pyridinyl)-
IUPAC: 1-phenyl-4-pyridin-4-ylbutan-1-one

Names & synonyms

1-Butanone, 1-phenyl-4-(4-pyridinyl)-101089-46-7MLS0027035811-phenyl-4-(pyridin-4-yl)butan-1-oneNSC101006NCIOpen2_006899SCHEMBL5092579CHEMBL1699945DTXSID40295291KKTFGAZNZKVDJT-UHFFFAOYSA-NAKOS014922062NSC-101006

Show more names

SMR001570298

Database identifiers

CAS: 101089-46-7
PubChem CID: 265173
DTXSID: DTXSID40295291
ChEMBL: CHEMBL1699945

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 30 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 5
Heavy atoms: 17
Formal charge: 0
Complexity: 227

Related reactions

2 records

New reaction record

HRID 32454As reactantuspto-grants-2008_09

HRID 1150729As reactantTraining data from https://doi.org/10.1039/C8SC04228D (7/10)

Compound notes

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