(E)-1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-3-thiophen-3-ylprop-2-en-1-one

C23H19Cl3N2OS — CID 59261953

About (E)-1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-3-thiophen-3-ylprop-2-en-1-one

(E)-1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-3-thiophen-3-ylprop-2-en-1-one (PubChem CID 59261953) has the molecular formula C23H19Cl3N2OS and a molecular weight of 477.84 g/mol. Its IUPAC name is (E)-1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-3-thiophen-3-ylprop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-3-thiophen-3-ylprop-2-en-1-one
• PubChem CID: 59261953
• Molecular Formula: C23H19Cl3N2OS
• Molecular Weight: 477.84 g/mol
• Exact Mass: 476.03
• IUPAC Name: (E)-1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-3-thiophen-3-ylprop-2-en-1-one
• SMILES: O=C(/C=C/c1ccsc1)N1CCN(c2ccc(Cl)cc2Cl)C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C23H19Cl3N2OS/c24-18-4-2-17(3-5-18)22-14-27(23(29)8-1-16-9-12-30-15-16)10-11-28(22)21-7-6-19(25)13-20(21)26/h1-9,12-13,15,22H,10-11,14H2/b8-1+
• InChIKey: HRRDDBDEXGTJKL-UNXLUWIOSA-N
• XLogP: 6.81
• TPSA: 23.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.84
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-3-thiophen-3-ylprop-2-en-1-one?

The IUPAC name of (E)-1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-3-thiophen-3-ylprop-2-en-1-one (CID 59261953) is (E)-1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-3-thiophen-3-ylprop-2-en-1-one.

What is the SMILES notation for (E)-1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-3-thiophen-3-ylprop-2-en-1-one?

The canonical SMILES for (E)-1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-3-thiophen-3-ylprop-2-en-1-one is O=C(/C=C/c1ccsc1)N1CCN(c2ccc(Cl)cc2Cl)C(c2ccc(Cl)cc2)C1.

What is the InChIKey of (E)-1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-3-thiophen-3-ylprop-2-en-1-one?

The InChIKey is HRRDDBDEXGTJKL-UNXLUWIOSA-N. The full InChI is InChI=1S/C23H19Cl3N2OS/c24-18-4-2-17(3-5-18)22-14-27(23(29)8-1-16-9-12-30-15-16)10-11-28(22)21-7-6-19(25)13-20(21)26/h1-9,12-13,15,22H,10-11,14H2/b8-1+.

What are the key properties of (E)-1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-3-thiophen-3-ylprop-2-en-1-one?

(E)-1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-3-thiophen-3-ylprop-2-en-1-one has a molecular weight of 477.84 g/mol, XLogP of 6.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-3-thiophen-3-ylprop-2-en-1-one is sourced from PubChem (CID 59261953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).