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

C23H19Cl3N2OS — CID 59261953

IUPAC(E)-1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-3-thiophen-3-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccsc1)N1CCN(c2ccc(Cl)cc2Cl)C(c2ccc(Cl)cc2)C1
InChIInChI=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+
InChIKeyHRRDDBDEXGTJKL-UNXLUWIOSA-N
MW477.84 g/mol
LogP6.81
Rot. Bonds4

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 CID59261953
Molecular FormulaC23H19Cl3N2OS
Molecular Weight477.84 g/mol
Exact Mass476.03
IUPAC Name(E)-1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-3-thiophen-3-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccsc1)N1CCN(c2ccc(Cl)cc2Cl)C(c2ccc(Cl)cc2)C1
InChIInChI=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+
InChIKeyHRRDDBDEXGTJKL-UNXLUWIOSA-N
XLogP6.81
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.84
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (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).