1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylprop-2-enyl)piperazine;(Z)-but-2-enedioic acid

C32H34F2N2O5 — CID 70573063

About 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylprop-2-enyl)piperazine;(Z)-but-2-enedioic acid

1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylprop-2-enyl)piperazine;(Z)-but-2-enedioic acid (PubChem CID 70573063) has the molecular formula C32H34F2N2O5 and a molecular weight of 564.63 g/mol. Its IUPAC name is 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylprop-2-enyl)piperazine;(Z)-but-2-enedioic acid.

Molecular Properties

• Compound Name: 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylprop-2-enyl)piperazine;(Z)-but-2-enedioic acid
• PubChem CID: 70573063
• Molecular Formula: C32H34F2N2O5
• Molecular Weight: 564.63 g/mol
• Exact Mass: 564.24
• IUPAC Name: 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylprop-2-enyl)piperazine;(Z)-but-2-enedioic acid
• SMILES: Fc1ccc(C(OCCN2CCN(CC=Cc3ccccc3)CC2)c2ccc(F)cc2)cc1.O=C(O)/C=C\C(=O)O
• InChI: InChI=1S/C28H30F2N2O.C4H4O4/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23;5-3(6)1-2-4(7)8/h1-15,28H,16-22H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
• InChIKey: XUVIYZVFSNUCSQ-BTJKTKAUSA-N
• XLogP: 5.11
• TPSA: 90.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.63
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylprop-2-enyl)piperazine;(Z)-but-2-enedioic acid?

The IUPAC name of 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylprop-2-enyl)piperazine;(Z)-but-2-enedioic acid (CID 70573063) is 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylprop-2-enyl)piperazine;(Z)-but-2-enedioic acid.

What is the SMILES notation for 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylprop-2-enyl)piperazine;(Z)-but-2-enedioic acid?

The canonical SMILES for 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylprop-2-enyl)piperazine;(Z)-but-2-enedioic acid is Fc1ccc(C(OCCN2CCN(CC=Cc3ccccc3)CC2)c2ccc(F)cc2)cc1.O=C(O)/C=C\C(=O)O.

What is the InChIKey of 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylprop-2-enyl)piperazine;(Z)-but-2-enedioic acid?

The InChIKey is XUVIYZVFSNUCSQ-BTJKTKAUSA-N. The full InChI is InChI=1S/C28H30F2N2O.C4H4O4/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23;5-3(6)1-2-4(7)8/h1-15,28H,16-22H2;1-2H,(H,5,6)(H,7,8)/b;2-1-.

What are the key properties of 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylprop-2-enyl)piperazine;(Z)-but-2-enedioic acid?

1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylprop-2-enyl)piperazine;(Z)-but-2-enedioic acid has a molecular weight of 564.63 g/mol, XLogP of 5.11, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylprop-2-enyl)piperazine;(Z)-but-2-enedioic acid is sourced from PubChem (CID 70573063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).