3-[3-(3,5-dimethylphenyl)phenyl]-1-pyridin-2-ylprop-2-en-1-one

C22H19NO — CID 166064540

IUPAC3-[3-(3,5-dimethylphenyl)phenyl]-1-pyridin-2-ylprop-2-en-1-one
SMILESCc1cc(C)cc(-c2cccc(C=CC(=O)c3ccccn3)c2)c1
InChIInChI=1S/C22H19NO/c1-16-12-17(2)14-20(13-16)19-7-5-6-18(15-19)9-10-22(24)21-8-3-4-11-23-21/h3-15H,1-2H3
InChIKeyZRNLCHFXKLJEOT-UHFFFAOYSA-N
MW313.40 g/mol
LogP5.26
Rot. Bonds4

About 3-[3-(3,5-dimethylphenyl)phenyl]-1-pyridin-2-ylprop-2-en-1-one

3-[3-(3,5-dimethylphenyl)phenyl]-1-pyridin-2-ylprop-2-en-1-one (PubChem CID 166064540) has the molecular formula C22H19NO and a molecular weight of 313.40 g/mol. Its IUPAC name is 3-[3-(3,5-dimethylphenyl)phenyl]-1-pyridin-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name3-[3-(3,5-dimethylphenyl)phenyl]-1-pyridin-2-ylprop-2-en-1-one
PubChem CID166064540
Molecular FormulaC22H19NO
Molecular Weight313.40 g/mol
Exact Mass313.15
IUPAC Name3-[3-(3,5-dimethylphenyl)phenyl]-1-pyridin-2-ylprop-2-en-1-one
SMILESCc1cc(C)cc(-c2cccc(C=CC(=O)c3ccccn3)c2)c1
InChIInChI=1S/C22H19NO/c1-16-12-17(2)14-20(13-16)19-7-5-6-18(15-19)9-10-22(24)21-8-3-4-11-23-21/h3-15H,1-2H3
InChIKeyZRNLCHFXKLJEOT-UHFFFAOYSA-N
XLogP5.26
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.40
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(3-aminophenyl)-1-pyridin-2-ylprop-2-en-1-one
CID 3049495
(E)-3-(3,4-dihydroxyphenyl)-1-pyridin-2-ylprop-2-en-1-one
CID 137079315
(E)-3-[3-(3-methylphenyl)phenyl]prop-2-enoic acid
CID 87253241
(E)-1-(6-bromo-2-pyridinyl)-3-(3-phenylphenyl)prop-2-en-1-one
CID 156554922
(E)-3-(4-fluorophenyl)-1-pyridin-2-ylprop-2-en-1-one
CID 71307712
(Z)-3-(1,3-benzodioxol-5-yl)-1-pyridin-2-ylprop-2-en-1-one
CID 51663355
(E)-3-(3-ethoxy-4-hydroxyphenyl)-1-pyridin-2-ylprop-2-en-1-one
CID 82185212
3-[4-(2-hydroxyethoxy)phenyl]-1-pyridin-2-ylprop-2-en-1-one
CID 67799567
(2E,4Z)-N,3-dimethyl-5-(3-methylphenyl)-1-pyridin-2-ylpenta-2,4-dien-1-imine
CID 142200263
2-[3-(3-methylphenyl)-5-pyridin-2-ylphenyl]pyridine
CID 123620977
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-pyridin-2-ylprop-2-en-1-one
CID 82185234
(E)-3-pyridin-2-yl-1-[6-[(E)-3-pyridin-2-ylprop-2-enoyl]-2-pyridinyl]prop-2-en-1-one
CID 6008977

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,5-dimethylphenyl)phenyl]-1-pyridin-2-ylprop-2-en-1-one?
The IUPAC name of 3-[3-(3,5-dimethylphenyl)phenyl]-1-pyridin-2-ylprop-2-en-1-one (CID 166064540) is 3-[3-(3,5-dimethylphenyl)phenyl]-1-pyridin-2-ylprop-2-en-1-one.
What is the SMILES notation for 3-[3-(3,5-dimethylphenyl)phenyl]-1-pyridin-2-ylprop-2-en-1-one?
The canonical SMILES for 3-[3-(3,5-dimethylphenyl)phenyl]-1-pyridin-2-ylprop-2-en-1-one is Cc1cc(C)cc(-c2cccc(C=CC(=O)c3ccccn3)c2)c1.
What is the InChIKey of 3-[3-(3,5-dimethylphenyl)phenyl]-1-pyridin-2-ylprop-2-en-1-one?
The InChIKey is ZRNLCHFXKLJEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO/c1-16-12-17(2)14-20(13-16)19-7-5-6-18(15-19)9-10-22(24)21-8-3-4-11-23-21/h3-15H,1-2H3.
What are the key properties of 3-[3-(3,5-dimethylphenyl)phenyl]-1-pyridin-2-ylprop-2-en-1-one?
3-[3-(3,5-dimethylphenyl)phenyl]-1-pyridin-2-ylprop-2-en-1-one has a molecular weight of 313.40 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,5-dimethylphenyl)phenyl]-1-pyridin-2-ylprop-2-en-1-one is sourced from PubChem (CID 166064540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).