(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]penta-2,4-dien-1-one

C22H21FN2O3 — CID 172559068

About (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]penta-2,4-dien-1-one

(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]penta-2,4-dien-1-one (PubChem CID 172559068) has the molecular formula C22H21FN2O3 and a molecular weight of 380.42 g/mol. Its IUPAC name is (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]penta-2,4-dien-1-one.

Molecular Properties

• Compound Name: (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]penta-2,4-dien-1-one
• PubChem CID: 172559068
• Molecular Formula: C22H21FN2O3
• Molecular Weight: 380.42 g/mol
• Exact Mass: 380.15
• IUPAC Name: (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]penta-2,4-dien-1-one
• SMILES: O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1
• InChI: InChI=1S/C22H21FN2O3/c23-18-6-8-19(9-7-18)24-11-13-25(14-12-24)22(26)4-2-1-3-17-5-10-20-21(15-17)28-16-27-20/h1-10,15H,11-14,16H2/b3-1+,4-2+
• InChIKey: WTOJYBKJFMKTJT-ZPUQHVIOSA-N
• XLogP: 3.47
• TPSA: 42.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.42
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]penta-2,4-dien-1-one?

The IUPAC name of (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]penta-2,4-dien-1-one (CID 172559068) is (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]penta-2,4-dien-1-one.

What is the SMILES notation for (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]penta-2,4-dien-1-one?

The canonical SMILES for (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]penta-2,4-dien-1-one is O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1.

What is the InChIKey of (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]penta-2,4-dien-1-one?

The InChIKey is WTOJYBKJFMKTJT-ZPUQHVIOSA-N. The full InChI is InChI=1S/C22H21FN2O3/c23-18-6-8-19(9-7-18)24-11-13-25(14-12-24)22(26)4-2-1-3-17-5-10-20-21(15-17)28-16-27-20/h1-10,15H,11-14,16H2/b3-1+,4-2+.

What are the key properties of (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]penta-2,4-dien-1-one?

(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]penta-2,4-dien-1-one has a molecular weight of 380.42 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]penta-2,4-dien-1-one is sourced from PubChem (CID 172559068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).