1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-phenylprop-1-enyl]piperazine;butanedioic acid

C32H36F2N2O5 — CID 25002817

About 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-phenylprop-1-enyl]piperazine;butanedioic acid

1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-phenylprop-1-enyl]piperazine;butanedioic acid (PubChem CID 25002817) has the molecular formula C32H36F2N2O5 and a molecular weight of 566.64 g/mol. Its IUPAC name is 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-phenylprop-1-enyl]piperazine;butanedioic acid.

Molecular Properties

• Compound Name: 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-phenylprop-1-enyl]piperazine;butanedioic acid
• PubChem CID: 25002817
• Molecular Formula: C32H36F2N2O5
• Molecular Weight: 566.64 g/mol
• Exact Mass: 566.26
• IUPAC Name: 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-phenylprop-1-enyl]piperazine;butanedioic acid
• SMILES: Fc1ccc(C(OCCN2CCN(/C=C/Cc3ccccc3)CC2)c2ccc(F)cc2)cc1.O=C(O)CCC(=O)O
• InChI: InChI=1S/C28H30F2N2O.C4H6O4/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/h1-6,8-16,28H,7,17-22H2;1-2H2,(H,5,6)(H,7,8)/b16-4+
• InChIKey: WJYPXCYCXOLKCD-CQCNNJTASA-N
• XLogP: 5.38
• TPSA: 90.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.64
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-phenylprop-1-enyl]piperazine;butanedioic acid (CID 25002817) is 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-phenylprop-1-enyl]piperazine;butanedioic acid.

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

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

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

The InChIKey is WJYPXCYCXOLKCD-CQCNNJTASA-N. The full InChI is InChI=1S/C28H30F2N2O.C4H6O4/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/h1-6,8-16,28H,7,17-22H2;1-2H2,(H,5,6)(H,7,8)/b16-4+;.

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

1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-phenylprop-1-enyl]piperazine;butanedioic acid has a molecular weight of 566.64 g/mol, XLogP of 5.38, 12 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-[(E)-3-phenylprop-1-enyl]piperazine;butanedioic acid is sourced from PubChem (CID 25002817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).