2-[[2-methoxy-5-[(E)-3-(3-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile

C26H21F3N2O2S — CID 19570968

About 2-[[2-methoxy-5-[(E)-3-(3-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile

2-[[2-methoxy-5-[(E)-3-(3-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 19570968) has the molecular formula C26H21F3N2O2S and a molecular weight of 482.53 g/mol. Its IUPAC name is 2-[[2-methoxy-5-[(E)-3-(3-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[[2-methoxy-5-[(E)-3-(3-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile
• PubChem CID: 19570968
• Molecular Formula: C26H21F3N2O2S
• Molecular Weight: 482.53 g/mol
• Exact Mass: 482.13
• IUPAC Name: 2-[[2-methoxy-5-[(E)-3-(3-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile
• SMILES: COc1ccc(/C=C/C(=O)c2cccc(C)c2)cc1CSc1nc(C(F)(F)F)cc(C)c1C#N
• InChI: InChI=1S/C26H21F3N2O2S/c1-16-5-4-6-19(11-16)22(32)9-7-18-8-10-23(33-3)20(13-18)15-34-25-21(14-30)17(2)12-24(31-25)26(27,28)29/h4-13H,15H2,1-3H3/b9-7+
• InChIKey: LWRLXJHFRWOOCG-VQHVLOKHSA-N
• XLogP: 6.79
• TPSA: 62.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.53
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methoxy-5-[(E)-3-(3-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile?

The IUPAC name of 2-[[2-methoxy-5-[(E)-3-(3-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile (CID 19570968) is 2-[[2-methoxy-5-[(E)-3-(3-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile.

What is the SMILES notation for 2-[[2-methoxy-5-[(E)-3-(3-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile?

The canonical SMILES for 2-[[2-methoxy-5-[(E)-3-(3-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile is COc1ccc(/C=C/C(=O)c2cccc(C)c2)cc1CSc1nc(C(F)(F)F)cc(C)c1C#N.

What is the InChIKey of 2-[[2-methoxy-5-[(E)-3-(3-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile?

The InChIKey is LWRLXJHFRWOOCG-VQHVLOKHSA-N. The full InChI is InChI=1S/C26H21F3N2O2S/c1-16-5-4-6-19(11-16)22(32)9-7-18-8-10-23(33-3)20(13-18)15-34-25-21(14-30)17(2)12-24(31-25)26(27,28)29/h4-13H,15H2,1-3H3/b9-7+.

What are the key properties of 2-[[2-methoxy-5-[(E)-3-(3-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile?

2-[[2-methoxy-5-[(E)-3-(3-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 482.53 g/mol, XLogP of 6.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-methoxy-5-[(E)-3-(3-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 19570968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).