(E)-3-(3-chlorophenyl)-1-[(2S,5R)-4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

C24H24Cl2N2O2 — CID 6554479

About (E)-3-(3-chlorophenyl)-1-[(2S,5R)-4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

(E)-3-(3-chlorophenyl)-1-[(2S,5R)-4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 6554479) has the molecular formula C24H24Cl2N2O2 and a molecular weight of 443.37 g/mol. Its IUPAC name is (E)-3-(3-chlorophenyl)-1-[(2S,5R)-4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-(3-chlorophenyl)-1-[(2S,5R)-4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 6554479
• Molecular Formula: C24H24Cl2N2O2
• Molecular Weight: 443.37 g/mol
• Exact Mass: 442.12
• IUPAC Name: (E)-3-(3-chlorophenyl)-1-[(2S,5R)-4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C[C@@H]1CN(C(=O)/C=C/c2cccc(Cl)c2)[C@@H](C)CN1C(=O)/C=C/c1cccc(Cl)c1
• InChI: InChI=1S/C24H24Cl2N2O2/c1-17-15-28(24(30)12-10-20-6-4-8-22(26)14-20)18(2)16-27(17)23(29)11-9-19-5-3-7-21(25)13-19/h3-14,17-18H,15-16H2,1-2H3/b11-9+,12-10+/t17-,18+
• InChIKey: LJADBZZIRPZWRT-DOKAVIGKSA-N
• XLogP: 5.17
• TPSA: 40.62 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.37
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chlorophenyl)-1-[(2S,5R)-4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-(3-chlorophenyl)-1-[(2S,5R)-4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 6554479) is (E)-3-(3-chlorophenyl)-1-[(2S,5R)-4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-(3-chlorophenyl)-1-[(2S,5R)-4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for (E)-3-(3-chlorophenyl)-1-[(2S,5R)-4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is C[C@@H]1CN(C(=O)/C=C/c2cccc(Cl)c2)[C@@H](C)CN1C(=O)/C=C/c1cccc(Cl)c1.

What is the InChIKey of (E)-3-(3-chlorophenyl)-1-[(2S,5R)-4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is LJADBZZIRPZWRT-DOKAVIGKSA-N. The full InChI is InChI=1S/C24H24Cl2N2O2/c1-17-15-28(24(30)12-10-20-6-4-8-22(26)14-20)18(2)16-27(17)23(29)11-9-19-5-3-7-21(25)13-19/h3-14,17-18H,15-16H2,1-2H3/b11-9+,12-10+/t17-,18+.

What are the key properties of (E)-3-(3-chlorophenyl)-1-[(2S,5R)-4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

(E)-3-(3-chlorophenyl)-1-[(2S,5R)-4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 443.37 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(3-chlorophenyl)-1-[(2S,5R)-4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 6554479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).