1-(5-acetyl-1-benzyl-4-ethenyl-4H-pyridin-3-yl)-2,2,2-trichloroethanone

C18H16Cl3NO2 — CID 101087967

IUPAC1-(5-acetyl-1-benzyl-4-ethenyl-4H-pyridin-3-yl)-2,2,2-trichloroethanone
SMILESC=CC1C(C(C)=O)=CN(Cc2ccccc2)C=C1C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C18H16Cl3NO2/c1-3-14-15(12(2)23)10-22(9-13-7-5-4-6-8-13)11-16(14)17(24)18(19,20)21/h3-8,10-11,14H,1,9H2,2H3
InChIKeyQEDMNOIIEWKIIO-UHFFFAOYSA-N
MW384.69 g/mol
LogP4.60
Rot. Bonds5

About 1-(5-acetyl-1-benzyl-4-ethenyl-4H-pyridin-3-yl)-2,2,2-trichloroethanone

1-(5-acetyl-1-benzyl-4-ethenyl-4H-pyridin-3-yl)-2,2,2-trichloroethanone (PubChem CID 101087967) has the molecular formula C18H16Cl3NO2 and a molecular weight of 384.69 g/mol. Its IUPAC name is 1-(5-acetyl-1-benzyl-4-ethenyl-4H-pyridin-3-yl)-2,2,2-trichloroethanone.

Molecular Properties

Compound Name1-(5-acetyl-1-benzyl-4-ethenyl-4H-pyridin-3-yl)-2,2,2-trichloroethanone
PubChem CID101087967
Molecular FormulaC18H16Cl3NO2
Molecular Weight384.69 g/mol
Exact Mass383.02
IUPAC Name1-(5-acetyl-1-benzyl-4-ethenyl-4H-pyridin-3-yl)-2,2,2-trichloroethanone
SMILESC=CC1C(C(C)=O)=CN(Cc2ccccc2)C=C1C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C18H16Cl3NO2/c1-3-14-15(12(2)23)10-22(9-13-7-5-4-6-8-13)11-16(14)17(24)18(19,20)21/h3-8,10-11,14H,1,9H2,2H3
InChIKeyQEDMNOIIEWKIIO-UHFFFAOYSA-N
XLogP4.60
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.69
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-acetyl-1-benzyl-4-ethenyl-4H-pyridin-3-yl)-2,2,2-trichloroethanone?
The IUPAC name of 1-(5-acetyl-1-benzyl-4-ethenyl-4H-pyridin-3-yl)-2,2,2-trichloroethanone (CID 101087967) is 1-(5-acetyl-1-benzyl-4-ethenyl-4H-pyridin-3-yl)-2,2,2-trichloroethanone.
What is the SMILES notation for 1-(5-acetyl-1-benzyl-4-ethenyl-4H-pyridin-3-yl)-2,2,2-trichloroethanone?
The canonical SMILES for 1-(5-acetyl-1-benzyl-4-ethenyl-4H-pyridin-3-yl)-2,2,2-trichloroethanone is C=CC1C(C(C)=O)=CN(Cc2ccccc2)C=C1C(=O)C(Cl)(Cl)Cl.
What is the InChIKey of 1-(5-acetyl-1-benzyl-4-ethenyl-4H-pyridin-3-yl)-2,2,2-trichloroethanone?
The InChIKey is QEDMNOIIEWKIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl3NO2/c1-3-14-15(12(2)23)10-22(9-13-7-5-4-6-8-13)11-16(14)17(24)18(19,20)21/h3-8,10-11,14H,1,9H2,2H3.
What are the key properties of 1-(5-acetyl-1-benzyl-4-ethenyl-4H-pyridin-3-yl)-2,2,2-trichloroethanone?
1-(5-acetyl-1-benzyl-4-ethenyl-4H-pyridin-3-yl)-2,2,2-trichloroethanone has a molecular weight of 384.69 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-acetyl-1-benzyl-4-ethenyl-4H-pyridin-3-yl)-2,2,2-trichloroethanone is sourced from PubChem (CID 101087967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).