3-benzhydrylidene-1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]pyrrolidine-2,5-dione

C31H32ClN3O2 — CID 4557684

IUPAC3-benzhydrylidene-1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]pyrrolidine-2,5-dione
SMILESO=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C31H32ClN3O2/c32-26-14-9-15-27(22-26)34-20-18-33(19-21-34)16-7-8-17-35-29(36)23-28(31(35)37)30(24-10-3-1-4-11-24)25-12-5-2-6-13-25/h1-6,9-15,22H,7-8,16-21,23H2
InChIKeyROGAOFMHAQAPFV-UHFFFAOYSA-N
MW514.07 g/mol
LogP5.50
Rot. Bonds8

About 3-benzhydrylidene-1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]pyrrolidine-2,5-dione

3-benzhydrylidene-1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]pyrrolidine-2,5-dione (PubChem CID 4557684) has the molecular formula C31H32ClN3O2 and a molecular weight of 514.07 g/mol. Its IUPAC name is 3-benzhydrylidene-1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-benzhydrylidene-1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]pyrrolidine-2,5-dione
PubChem CID4557684
Molecular FormulaC31H32ClN3O2
Molecular Weight514.07 g/mol
Exact Mass513.22
IUPAC Name3-benzhydrylidene-1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]pyrrolidine-2,5-dione
SMILESO=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C31H32ClN3O2/c32-26-14-9-15-27(22-26)34-20-18-33(19-21-34)16-7-8-17-35-29(36)23-28(31(35)37)30(24-10-3-1-4-11-24)25-12-5-2-6-13-25/h1-6,9-15,22H,7-8,16-21,23H2
InChIKeyROGAOFMHAQAPFV-UHFFFAOYSA-N
XLogP5.50
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.07
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzhydrylidene-1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]pyrrolidine-2,5-dione?
The IUPAC name of 3-benzhydrylidene-1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]pyrrolidine-2,5-dione (CID 4557684) is 3-benzhydrylidene-1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-benzhydrylidene-1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]pyrrolidine-2,5-dione?
The canonical SMILES for 3-benzhydrylidene-1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]pyrrolidine-2,5-dione is O=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 3-benzhydrylidene-1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]pyrrolidine-2,5-dione?
The InChIKey is ROGAOFMHAQAPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN3O2/c32-26-14-9-15-27(22-26)34-20-18-33(19-21-34)16-7-8-17-35-29(36)23-28(31(35)37)30(24-10-3-1-4-11-24)25-12-5-2-6-13-25/h1-6,9-15,22H,7-8,16-21,23H2.
What are the key properties of 3-benzhydrylidene-1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]pyrrolidine-2,5-dione?
3-benzhydrylidene-1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]pyrrolidine-2,5-dione has a molecular weight of 514.07 g/mol, XLogP of 5.50, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydrylidene-1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 4557684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).