methyl 2-[5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetate

C24H26ClFN2O3 — CID 10456154

About methyl 2-[5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetate

methyl 2-[5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetate (PubChem CID 10456154) has the molecular formula C24H26ClFN2O3 and a molecular weight of 444.93 g/mol. Its IUPAC name is methyl 2-[5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetate
• PubChem CID: 10456154
• Molecular Formula: C24H26ClFN2O3
• Molecular Weight: 444.93 g/mol
• Exact Mass: 444.16
• IUPAC Name: methyl 2-[5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetate
• SMILES: COC(=O)Cc1cc(Cl)ccc1/C=C/C(=O)N1CCN(Cc2ccc(F)cc2)CC1C
• InChI: InChI=1S/C24H26ClFN2O3/c1-17-15-27(16-18-3-8-22(26)9-4-18)11-12-28(17)23(29)10-6-19-5-7-21(25)13-20(19)14-24(30)31-2/h3-10,13,17H,11-12,14-16H2,1-2H3/b10-6+
• InChIKey: WJNGLDNTUGTQJT-UXBLZVDNSA-N
• XLogP: 3.94
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.93
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetate?

The IUPAC name of methyl 2-[5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetate (CID 10456154) is methyl 2-[5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetate.

What is the SMILES notation for methyl 2-[5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetate?

The canonical SMILES for methyl 2-[5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetate is COC(=O)Cc1cc(Cl)ccc1/C=C/C(=O)N1CCN(Cc2ccc(F)cc2)CC1C.

What is the InChIKey of methyl 2-[5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetate?

The InChIKey is WJNGLDNTUGTQJT-UXBLZVDNSA-N. The full InChI is InChI=1S/C24H26ClFN2O3/c1-17-15-27(16-18-3-8-22(26)9-4-18)11-12-28(17)23(29)10-6-19-5-7-21(25)13-20(19)14-24(30)31-2/h3-10,13,17H,11-12,14-16H2,1-2H3/b10-6+.

What are the key properties of methyl 2-[5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetate?

methyl 2-[5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetate has a molecular weight of 444.93 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetate is sourced from PubChem (CID 10456154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).