1-[4-[6-[(E)-hept-1-enyl]-3-pyridinyl]phenyl]ethanone

C20H23NO — CID 23657314

IUPAC1-[4-[6-[(E)-hept-1-enyl]-3-pyridinyl]phenyl]ethanone
SMILESCCCCC/C=C/c1ccc(-c2ccc(C(C)=O)cc2)cn1
InChIInChI=1S/C20H23NO/c1-3-4-5-6-7-8-20-14-13-19(15-21-20)18-11-9-17(10-12-18)16(2)22/h7-15H,3-6H2,1-2H3/b8-7+
InChIKeyMNAYDIZKAUOJGO-BQYQJAHWSA-N
MW293.41 g/mol
LogP5.54
Rot. Bonds7

About 1-[4-[6-[(E)-hept-1-enyl]-3-pyridinyl]phenyl]ethanone

1-[4-[6-[(E)-hept-1-enyl]-3-pyridinyl]phenyl]ethanone (PubChem CID 23657314) has the molecular formula C20H23NO and a molecular weight of 293.41 g/mol. Its IUPAC name is 1-[4-[6-[(E)-hept-1-enyl]-3-pyridinyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[6-[(E)-hept-1-enyl]-3-pyridinyl]phenyl]ethanone
PubChem CID23657314
Molecular FormulaC20H23NO
Molecular Weight293.41 g/mol
Exact Mass293.18
IUPAC Name1-[4-[6-[(E)-hept-1-enyl]-3-pyridinyl]phenyl]ethanone
SMILESCCCCC/C=C/c1ccc(-c2ccc(C(C)=O)cc2)cn1
InChIInChI=1S/C20H23NO/c1-3-4-5-6-7-8-20-14-13-19(15-21-20)18-11-9-17(10-12-18)16(2)22/h7-15H,3-6H2,1-2H3/b8-7+
InChIKeyMNAYDIZKAUOJGO-BQYQJAHWSA-N
XLogP5.54
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.41
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[(E)-hept-1-enyl]-3-pyridinyl]phenyl]ethanone?
The IUPAC name of 1-[4-[6-[(E)-hept-1-enyl]-3-pyridinyl]phenyl]ethanone (CID 23657314) is 1-[4-[6-[(E)-hept-1-enyl]-3-pyridinyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[6-[(E)-hept-1-enyl]-3-pyridinyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[6-[(E)-hept-1-enyl]-3-pyridinyl]phenyl]ethanone is CCCCC/C=C/c1ccc(-c2ccc(C(C)=O)cc2)cn1.
What is the InChIKey of 1-[4-[6-[(E)-hept-1-enyl]-3-pyridinyl]phenyl]ethanone?
The InChIKey is MNAYDIZKAUOJGO-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H23NO/c1-3-4-5-6-7-8-20-14-13-19(15-21-20)18-11-9-17(10-12-18)16(2)22/h7-15H,3-6H2,1-2H3/b8-7+.
What are the key properties of 1-[4-[6-[(E)-hept-1-enyl]-3-pyridinyl]phenyl]ethanone?
1-[4-[6-[(E)-hept-1-enyl]-3-pyridinyl]phenyl]ethanone has a molecular weight of 293.41 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[(E)-hept-1-enyl]-3-pyridinyl]phenyl]ethanone is sourced from PubChem (CID 23657314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).