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

C21H26Cl2N2O — CID 59881357

IUPAC(3E)-3-[(E)-3-(3,4-dichlorophenyl)prop-2-enylidene]-1-(3-piperidin-1-ylpropyl)pyrrolidin-2-one
SMILESO=C1/C(=C/C=C/c2ccc(Cl)c(Cl)c2)CCN1CCCN1CCCCC1
InChIInChI=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+
InChIKeyYUBJAZMGYAOKNE-KWQFDLEOSA-N
MW393.36 g/mol
LogP5.04
Rot. Bonds6

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 CID59881357
Molecular FormulaC21H26Cl2N2O
Molecular Weight393.36 g/mol
Exact Mass392.14
IUPAC Name(3E)-3-[(E)-3-(3,4-dichlorophenyl)prop-2-enylidene]-1-(3-piperidin-1-ylpropyl)pyrrolidin-2-one
SMILESO=C1/C(=C/C=C/c2ccc(Cl)c(Cl)c2)CCN1CCCN1CCCCC1
InChIInChI=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+
InChIKeyYUBJAZMGYAOKNE-KWQFDLEOSA-N
XLogP5.04
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.36
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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).