1-[4-(4-chlorophenyl)-3-phenylbut-2-enyl]pyrrolidine;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine

C39H44ClN3 — CID 70976517

About 1-[4-(4-chlorophenyl)-3-phenylbut-2-enyl]pyrrolidine;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine

1-[4-(4-chlorophenyl)-3-phenylbut-2-enyl]pyrrolidine;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine (PubChem CID 70976517) has the molecular formula C39H44ClN3 and a molecular weight of 590.26 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)-3-phenylbut-2-enyl]pyrrolidine;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine.

Molecular Properties

• Compound Name: 1-[4-(4-chlorophenyl)-3-phenylbut-2-enyl]pyrrolidine;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine
• PubChem CID: 70976517
• Molecular Formula: C39H44ClN3
• Molecular Weight: 590.26 g/mol
• Exact Mass: 589.32
• IUPAC Name: 1-[4-(4-chlorophenyl)-3-phenylbut-2-enyl]pyrrolidine;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine
• SMILES: Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1.Clc1ccc(CC(=CCN2CCCC2)c2ccccc2)cc1
• InChI: InChI=1S/C20H22ClN.C19H22N2/c21-20-10-8-17(9-11-20)16-19(18-6-2-1-3-7-18)12-15-22-13-4-5-14-22;1-16-7-9-17(10-8-16)18(19-6-2-3-12-20-19)11-15-21-13-4-5-14-21/h1-3,6-12H,4-5,13-16H2;2-3,6-12H,4-5,13-15H2,1H3/b;18-11+
• InChIKey: FOOAHNSCMPUSBX-MOFPQKABSA-N
• XLogP: 8.98
• TPSA: 19.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.26
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)-3-phenylbut-2-enyl]pyrrolidine;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine?

The IUPAC name of 1-[4-(4-chlorophenyl)-3-phenylbut-2-enyl]pyrrolidine;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine (CID 70976517) is 1-[4-(4-chlorophenyl)-3-phenylbut-2-enyl]pyrrolidine;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine.

What is the SMILES notation for 1-[4-(4-chlorophenyl)-3-phenylbut-2-enyl]pyrrolidine;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine?

The canonical SMILES for 1-[4-(4-chlorophenyl)-3-phenylbut-2-enyl]pyrrolidine;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine is Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1.Clc1ccc(CC(=CCN2CCCC2)c2ccccc2)cc1.

What is the InChIKey of 1-[4-(4-chlorophenyl)-3-phenylbut-2-enyl]pyrrolidine;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine?

The InChIKey is FOOAHNSCMPUSBX-MOFPQKABSA-N. The full InChI is InChI=1S/C20H22ClN.C19H22N2/c21-20-10-8-17(9-11-20)16-19(18-6-2-1-3-7-18)12-15-22-13-4-5-14-22;1-16-7-9-17(10-8-16)18(19-6-2-3-12-20-19)11-15-21-13-4-5-14-21/h1-3,6-12H,4-5,13-16H2;2-3,6-12H,4-5,13-15H2,1H3/b;18-11+.

What are the key properties of 1-[4-(4-chlorophenyl)-3-phenylbut-2-enyl]pyrrolidine;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine?

1-[4-(4-chlorophenyl)-3-phenylbut-2-enyl]pyrrolidine;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine has a molecular weight of 590.26 g/mol, XLogP of 8.98, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-chlorophenyl)-3-phenylbut-2-enyl]pyrrolidine;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine is sourced from PubChem (CID 70976517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).