2-[[5-[(E)-3-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl]methylsulfanyl]-6-(difluoromethyl)-4-methylpyridine-3-carbonitrile

C25H18Cl2F2N2O2S — CID 19569145

About 2-[[5-[(E)-3-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl]methylsulfanyl]-6-(difluoromethyl)-4-methylpyridine-3-carbonitrile

2-[[5-[(E)-3-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl]methylsulfanyl]-6-(difluoromethyl)-4-methylpyridine-3-carbonitrile (PubChem CID 19569145) has the molecular formula C25H18Cl2F2N2O2S and a molecular weight of 519.40 g/mol. Its IUPAC name is 2-[[5-[(E)-3-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl]methylsulfanyl]-6-(difluoromethyl)-4-methylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[[5-[(E)-3-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl]methylsulfanyl]-6-(difluoromethyl)-4-methylpyridine-3-carbonitrile
• PubChem CID: 19569145
• Molecular Formula: C25H18Cl2F2N2O2S
• Molecular Weight: 519.40 g/mol
• Exact Mass: 518.04
• IUPAC Name: 2-[[5-[(E)-3-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl]methylsulfanyl]-6-(difluoromethyl)-4-methylpyridine-3-carbonitrile
• SMILES: COc1ccc(/C=C/C(=O)c2ccc(Cl)c(Cl)c2)cc1CSc1nc(C(F)F)cc(C)c1C#N
• InChI: InChI=1S/C25H18Cl2F2N2O2S/c1-14-9-21(24(28)29)31-25(18(14)12-30)34-13-17-10-15(4-8-23(17)33-2)3-7-22(32)16-5-6-19(26)20(27)11-16/h3-11,24H,13H2,1-2H3/b7-3+
• InChIKey: GLUCNBQCMYKLPY-XVNBXDOJSA-N
• XLogP: 7.70
• TPSA: 62.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.40
LogP ≤ 5	7.70
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-[[5-[(E)-3-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl]methylsulfanyl]-6-(difluoromethyl)-4-methylpyridine-3-carbonitrile?

The IUPAC name of 2-[[5-[(E)-3-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl]methylsulfanyl]-6-(difluoromethyl)-4-methylpyridine-3-carbonitrile (CID 19569145) is 2-[[5-[(E)-3-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl]methylsulfanyl]-6-(difluoromethyl)-4-methylpyridine-3-carbonitrile.

What is the SMILES notation for 2-[[5-[(E)-3-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl]methylsulfanyl]-6-(difluoromethyl)-4-methylpyridine-3-carbonitrile?

The canonical SMILES for 2-[[5-[(E)-3-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl]methylsulfanyl]-6-(difluoromethyl)-4-methylpyridine-3-carbonitrile is COc1ccc(/C=C/C(=O)c2ccc(Cl)c(Cl)c2)cc1CSc1nc(C(F)F)cc(C)c1C#N.

What is the InChIKey of 2-[[5-[(E)-3-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl]methylsulfanyl]-6-(difluoromethyl)-4-methylpyridine-3-carbonitrile?

The InChIKey is GLUCNBQCMYKLPY-XVNBXDOJSA-N. The full InChI is InChI=1S/C25H18Cl2F2N2O2S/c1-14-9-21(24(28)29)31-25(18(14)12-30)34-13-17-10-15(4-8-23(17)33-2)3-7-22(32)16-5-6-19(26)20(27)11-16/h3-11,24H,13H2,1-2H3/b7-3+.

What are the key properties of 2-[[5-[(E)-3-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl]methylsulfanyl]-6-(difluoromethyl)-4-methylpyridine-3-carbonitrile?

2-[[5-[(E)-3-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl]methylsulfanyl]-6-(difluoromethyl)-4-methylpyridine-3-carbonitrile has a molecular weight of 519.40 g/mol, XLogP of 7.70, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(E)-3-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl]methylsulfanyl]-6-(difluoromethyl)-4-methylpyridine-3-carbonitrile is sourced from PubChem (CID 19569145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).