1-[(E)-4-(4-chlorophenyl)-3-phenylbut-2-enyl]pyrrolidine

C20H22ClN — CID 5284614

IUPAC1-[(E)-4-(4-chlorophenyl)-3-phenylbut-2-enyl]pyrrolidine
SMILESClc1ccc(C/C(=C\CN2CCCC2)c2ccccc2)cc1
InChIInChI=1S/C20H22ClN/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/h1-3,6-12H,4-5,13-16H2/b19-12+
InChIKeyWDYYVNNRTDZKAZ-XDHOZWIPSA-N
MW311.86 g/mol
LogP5.06
Rot. Bonds5

About 1-[(E)-4-(4-chlorophenyl)-3-phenylbut-2-enyl]pyrrolidine

1-[(E)-4-(4-chlorophenyl)-3-phenylbut-2-enyl]pyrrolidine (PubChem CID 5284614) has the molecular formula C20H22ClN and a molecular weight of 311.86 g/mol. Its IUPAC name is 1-[(E)-4-(4-chlorophenyl)-3-phenylbut-2-enyl]pyrrolidine.

Molecular Properties

Compound Name1-[(E)-4-(4-chlorophenyl)-3-phenylbut-2-enyl]pyrrolidine
PubChem CID5284614
Molecular FormulaC20H22ClN
Molecular Weight311.86 g/mol
Exact Mass311.14
IUPAC Name1-[(E)-4-(4-chlorophenyl)-3-phenylbut-2-enyl]pyrrolidine
SMILESClc1ccc(C/C(=C\CN2CCCC2)c2ccccc2)cc1
InChIInChI=1S/C20H22ClN/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/h1-3,6-12H,4-5,13-16H2/b19-12+
InChIKeyWDYYVNNRTDZKAZ-XDHOZWIPSA-N
XLogP5.06
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.86
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-(4-chlorophenyl)-3-phenylbut-2-enyl]pyrrolidine?
The IUPAC name of 1-[(E)-4-(4-chlorophenyl)-3-phenylbut-2-enyl]pyrrolidine (CID 5284614) is 1-[(E)-4-(4-chlorophenyl)-3-phenylbut-2-enyl]pyrrolidine.
What is the SMILES notation for 1-[(E)-4-(4-chlorophenyl)-3-phenylbut-2-enyl]pyrrolidine?
The canonical SMILES for 1-[(E)-4-(4-chlorophenyl)-3-phenylbut-2-enyl]pyrrolidine is Clc1ccc(C/C(=C\CN2CCCC2)c2ccccc2)cc1.
What is the InChIKey of 1-[(E)-4-(4-chlorophenyl)-3-phenylbut-2-enyl]pyrrolidine?
The InChIKey is WDYYVNNRTDZKAZ-XDHOZWIPSA-N. The full InChI is InChI=1S/C20H22ClN/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/h1-3,6-12H,4-5,13-16H2/b19-12+.
What are the key properties of 1-[(E)-4-(4-chlorophenyl)-3-phenylbut-2-enyl]pyrrolidine?
1-[(E)-4-(4-chlorophenyl)-3-phenylbut-2-enyl]pyrrolidine has a molecular weight of 311.86 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-(4-chlorophenyl)-3-phenylbut-2-enyl]pyrrolidine is sourced from PubChem (CID 5284614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).