3-chloro-1-(3,4-dichlorophenyl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrrole-2,5-dione

C23H20Cl3N3O2 — CID 16654655

IUPAC3-chloro-1-(3,4-dichlorophenyl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrrole-2,5-dione
SMILESO=C1C(Cl)=C(N2CCN(C/C=C/c3ccccc3)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H20Cl3N3O2/c24-18-9-8-17(15-19(18)25)29-22(30)20(26)21(23(29)31)28-13-11-27(12-14-28)10-4-7-16-5-2-1-3-6-16/h1-9,15H,10-14H2/b7-4+
InChIKeyAWYUTIFSEYYTHF-QPJJXVBHSA-N
MW476.79 g/mol
LogP4.65
Rot. Bonds5

About 3-chloro-1-(3,4-dichlorophenyl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrrole-2,5-dione

3-chloro-1-(3,4-dichlorophenyl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrrole-2,5-dione (PubChem CID 16654655) has the molecular formula C23H20Cl3N3O2 and a molecular weight of 476.79 g/mol. Its IUPAC name is 3-chloro-1-(3,4-dichlorophenyl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-chloro-1-(3,4-dichlorophenyl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrrole-2,5-dione
PubChem CID16654655
Molecular FormulaC23H20Cl3N3O2
Molecular Weight476.79 g/mol
Exact Mass475.06
IUPAC Name3-chloro-1-(3,4-dichlorophenyl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrrole-2,5-dione
SMILESO=C1C(Cl)=C(N2CCN(C/C=C/c3ccccc3)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H20Cl3N3O2/c24-18-9-8-17(15-19(18)25)29-22(30)20(26)21(23(29)31)28-13-11-27(12-14-28)10-4-7-16-5-2-1-3-6-16/h1-9,15H,10-14H2/b7-4+
InChIKeyAWYUTIFSEYYTHF-QPJJXVBHSA-N
XLogP4.65
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.79
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(3,4-dichlorophenyl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrrole-2,5-dione?
The IUPAC name of 3-chloro-1-(3,4-dichlorophenyl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrrole-2,5-dione (CID 16654655) is 3-chloro-1-(3,4-dichlorophenyl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrrole-2,5-dione.
What is the SMILES notation for 3-chloro-1-(3,4-dichlorophenyl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrrole-2,5-dione?
The canonical SMILES for 3-chloro-1-(3,4-dichlorophenyl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrrole-2,5-dione is O=C1C(Cl)=C(N2CCN(C/C=C/c3ccccc3)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-chloro-1-(3,4-dichlorophenyl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrrole-2,5-dione?
The InChIKey is AWYUTIFSEYYTHF-QPJJXVBHSA-N. The full InChI is InChI=1S/C23H20Cl3N3O2/c24-18-9-8-17(15-19(18)25)29-22(30)20(26)21(23(29)31)28-13-11-27(12-14-28)10-4-7-16-5-2-1-3-6-16/h1-9,15H,10-14H2/b7-4+.
What are the key properties of 3-chloro-1-(3,4-dichlorophenyl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrrole-2,5-dione?
3-chloro-1-(3,4-dichlorophenyl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrrole-2,5-dione has a molecular weight of 476.79 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(3,4-dichlorophenyl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrrole-2,5-dione is sourced from PubChem (CID 16654655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).