(3E)-3-[(E)-3-(3,4-dichlorophenyl)prop-2-enylidene]-1-(3-piperidin-1-ylpropyl)pyrrolidin-2-one

C21H26Cl2N2O — CID 59881357

About (3E)-3-[(E)-3-(3,4-dichlorophenyl)prop-2-enylidene]-1-(3-piperidin-1-ylpropyl)pyrrolidin-2-one

(3E)-3-[(E)-3-(3,4-dichlorophenyl)prop-2-enylidene]-1-(3-piperidin-1-ylpropyl)pyrrolidin-2-one (PubChem CID 59881357) has the molecular formula C21H26Cl2N2O and a molecular weight of 393.36 g/mol. Its IUPAC name is (3E)-3-[(E)-3-(3,4-dichlorophenyl)prop-2-enylidene]-1-(3-piperidin-1-ylpropyl)pyrrolidin-2-one.

Molecular Properties

• Compound Name: (3E)-3-[(E)-3-(3,4-dichlorophenyl)prop-2-enylidene]-1-(3-piperidin-1-ylpropyl)pyrrolidin-2-one
• PubChem CID: 59881357
• Molecular Formula: C21H26Cl2N2O
• Molecular Weight: 393.36 g/mol
• Exact Mass: 392.14
• IUPAC Name: (3E)-3-[(E)-3-(3,4-dichlorophenyl)prop-2-enylidene]-1-(3-piperidin-1-ylpropyl)pyrrolidin-2-one
• SMILES: O=C1/C(=C/C=C/c2ccc(Cl)c(Cl)c2)CCN1CCCN1CCCCC1
• InChI: InChI=1S/C21H26Cl2N2O/c22-19-9-8-17(16-20(19)23)6-4-7-18-10-15-25(21(18)26)14-5-13-24-11-2-1-3-12-24/h4,6-9,16H,1-3,5,10-15H2/b6-4+,18-7+
• InChIKey: YUBJAZMGYAOKNE-KWQFDLEOSA-N
• XLogP: 5.04
• TPSA: 23.55 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	393.36
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(E)-3-(3,4-dichlorophenyl)prop-2-enylidene]-1-(3-piperidin-1-ylpropyl)pyrrolidin-2-one?

The IUPAC name of (3E)-3-[(E)-3-(3,4-dichlorophenyl)prop-2-enylidene]-1-(3-piperidin-1-ylpropyl)pyrrolidin-2-one (CID 59881357) is (3E)-3-[(E)-3-(3,4-dichlorophenyl)prop-2-enylidene]-1-(3-piperidin-1-ylpropyl)pyrrolidin-2-one.

What is the SMILES notation for (3E)-3-[(E)-3-(3,4-dichlorophenyl)prop-2-enylidene]-1-(3-piperidin-1-ylpropyl)pyrrolidin-2-one?

The canonical SMILES for (3E)-3-[(E)-3-(3,4-dichlorophenyl)prop-2-enylidene]-1-(3-piperidin-1-ylpropyl)pyrrolidin-2-one is O=C1/C(=C/C=C/c2ccc(Cl)c(Cl)c2)CCN1CCCN1CCCCC1.

What is the InChIKey of (3E)-3-[(E)-3-(3,4-dichlorophenyl)prop-2-enylidene]-1-(3-piperidin-1-ylpropyl)pyrrolidin-2-one?

The InChIKey is YUBJAZMGYAOKNE-KWQFDLEOSA-N. The full InChI is InChI=1S/C21H26Cl2N2O/c22-19-9-8-17(16-20(19)23)6-4-7-18-10-15-25(21(18)26)14-5-13-24-11-2-1-3-12-24/h4,6-9,16H,1-3,5,10-15H2/b6-4+,18-7+.

What are the key properties of (3E)-3-[(E)-3-(3,4-dichlorophenyl)prop-2-enylidene]-1-(3-piperidin-1-ylpropyl)pyrrolidin-2-one?

(3E)-3-[(E)-3-(3,4-dichlorophenyl)prop-2-enylidene]-1-(3-piperidin-1-ylpropyl)pyrrolidin-2-one has a molecular weight of 393.36 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[(E)-3-(3,4-dichlorophenyl)prop-2-enylidene]-1-(3-piperidin-1-ylpropyl)pyrrolidin-2-one is sourced from PubChem (CID 59881357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).