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

C34H23F3N2O2S — CID 19561194

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

2-[[2-methoxy-5-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl]methylsulfanyl]-4-phenyl-6-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 19561194) has the molecular formula C34H23F3N2O2S and a molecular weight of 580.63 g/mol. Its IUPAC name is 2-[[2-methoxy-5-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl]methylsulfanyl]-4-phenyl-6-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[[2-methoxy-5-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl]methylsulfanyl]-4-phenyl-6-(trifluoromethyl)pyridine-3-carbonitrile
• PubChem CID: 19561194
• Molecular Formula: C34H23F3N2O2S
• Molecular Weight: 580.63 g/mol
• Exact Mass: 580.14
• IUPAC Name: 2-[[2-methoxy-5-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl]methylsulfanyl]-4-phenyl-6-(trifluoromethyl)pyridine-3-carbonitrile
• SMILES: COc1ccc(/C=C/C(=O)c2ccc3ccccc3c2)cc1CSc1nc(C(F)(F)F)cc(-c2ccccc2)c1C#N
• InChI: InChI=1S/C34H23F3N2O2S/c1-41-31-16-12-22(11-15-30(40)26-14-13-23-7-5-6-10-25(23)18-26)17-27(31)21-42-33-29(20-38)28(24-8-3-2-4-9-24)19-32(39-33)34(35,36)37/h2-19H,21H2,1H3/b15-11+
• InChIKey: BOQGHNLCPXBXQN-RVDMUPIBSA-N
• XLogP: 8.99
• TPSA: 62.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.63
LogP ≤ 5	8.99
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-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl]methylsulfanyl]-4-phenyl-6-(trifluoromethyl)pyridine-3-carbonitrile?

The IUPAC name of 2-[[2-methoxy-5-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl]methylsulfanyl]-4-phenyl-6-(trifluoromethyl)pyridine-3-carbonitrile (CID 19561194) is 2-[[2-methoxy-5-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl]methylsulfanyl]-4-phenyl-6-(trifluoromethyl)pyridine-3-carbonitrile.

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

The canonical SMILES for 2-[[2-methoxy-5-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl]methylsulfanyl]-4-phenyl-6-(trifluoromethyl)pyridine-3-carbonitrile is COc1ccc(/C=C/C(=O)c2ccc3ccccc3c2)cc1CSc1nc(C(F)(F)F)cc(-c2ccccc2)c1C#N.

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

The InChIKey is BOQGHNLCPXBXQN-RVDMUPIBSA-N. The full InChI is InChI=1S/C34H23F3N2O2S/c1-41-31-16-12-22(11-15-30(40)26-14-13-23-7-5-6-10-25(23)18-26)17-27(31)21-42-33-29(20-38)28(24-8-3-2-4-9-24)19-32(39-33)34(35,36)37/h2-19H,21H2,1H3/b15-11+.

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

2-[[2-methoxy-5-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl]methylsulfanyl]-4-phenyl-6-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 580.63 g/mol, XLogP of 8.99, 8 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-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl]methylsulfanyl]-4-phenyl-6-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 19561194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).