4-[(E)-3-(4-chlorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enyl]piperazin-2-one

C29H26ClN3O2 — CID 54591277

About 4-[(E)-3-(4-chlorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enyl]piperazin-2-one

4-[(E)-3-(4-chlorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enyl]piperazin-2-one (PubChem CID 54591277) has the molecular formula C29H26ClN3O2 and a molecular weight of 484.00 g/mol. Its IUPAC name is 4-[(E)-3-(4-chlorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enyl]piperazin-2-one.

Molecular Properties

• Compound Name: 4-[(E)-3-(4-chlorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enyl]piperazin-2-one
• PubChem CID: 54591277
• Molecular Formula: C29H26ClN3O2
• Molecular Weight: 484.00 g/mol
• Exact Mass: 483.17
• IUPAC Name: 4-[(E)-3-(4-chlorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enyl]piperazin-2-one
• SMILES: O=C1CN(C/C(=C/c2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc2)CCN1
• InChI: InChI=1S/C29H26ClN3O2/c30-25-10-5-21(6-11-25)17-24(18-33-16-15-31-29(34)19-33)22-8-13-27(14-9-22)35-20-26-12-7-23-3-1-2-4-28(23)32-26/h1-14,17H,15-16,18-20H2,(H,31,34)/b24-17-
• InChIKey: WCZARTBPHJVGBG-ULJHMMPZSA-N
• XLogP: 5.44
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.00
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(4-chlorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enyl]piperazin-2-one?

The IUPAC name of 4-[(E)-3-(4-chlorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enyl]piperazin-2-one (CID 54591277) is 4-[(E)-3-(4-chlorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enyl]piperazin-2-one.

What is the SMILES notation for 4-[(E)-3-(4-chlorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enyl]piperazin-2-one?

The canonical SMILES for 4-[(E)-3-(4-chlorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enyl]piperazin-2-one is O=C1CN(C/C(=C/c2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc2)CCN1.

What is the InChIKey of 4-[(E)-3-(4-chlorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enyl]piperazin-2-one?

The InChIKey is WCZARTBPHJVGBG-ULJHMMPZSA-N. The full InChI is InChI=1S/C29H26ClN3O2/c30-25-10-5-21(6-11-25)17-24(18-33-16-15-31-29(34)19-33)22-8-13-27(14-9-22)35-20-26-12-7-23-3-1-2-4-28(23)32-26/h1-14,17H,15-16,18-20H2,(H,31,34)/b24-17-.

What are the key properties of 4-[(E)-3-(4-chlorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enyl]piperazin-2-one?

4-[(E)-3-(4-chlorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enyl]piperazin-2-one has a molecular weight of 484.00 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-3-(4-chlorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enyl]piperazin-2-one is sourced from PubChem (CID 54591277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).