ethyl 2-[(Z)-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoxy]acetate

C25H30F2N2O3 — CID 10173642

IUPACethyl 2-[(Z)-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoxy]acetate
SMILESCCOC(=O)COC/C=C\CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C25H30F2N2O3/c1-2-32-24(30)19-31-18-4-3-13-28-14-16-29(17-15-28)25(20-5-9-22(26)10-6-20)21-7-11-23(27)12-8-21/h3-12,25H,2,13-19H2,1H3/b4-3-
InChIKeySZMVLXFXVGSCDR-ARJAWSKDSA-N
MW444.52 g/mol
LogP3.81
Rot. Bonds10

About ethyl 2-[(Z)-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoxy]acetate

ethyl 2-[(Z)-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoxy]acetate (PubChem CID 10173642) has the molecular formula C25H30F2N2O3 and a molecular weight of 444.52 g/mol. Its IUPAC name is ethyl 2-[(Z)-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[(Z)-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoxy]acetate
PubChem CID10173642
Molecular FormulaC25H30F2N2O3
Molecular Weight444.52 g/mol
Exact Mass444.22
IUPAC Nameethyl 2-[(Z)-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoxy]acetate
SMILESCCOC(=O)COC/C=C\CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C25H30F2N2O3/c1-2-32-24(30)19-31-18-4-3-13-28-14-16-29(17-15-28)25(20-5-9-22(26)10-6-20)21-7-11-23(27)12-8-21/h3-12,25H,2,13-19H2,1H3/b4-3-
InChIKeySZMVLXFXVGSCDR-ARJAWSKDSA-N
XLogP3.81
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(Z)-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoxy]acetate?
The IUPAC name of ethyl 2-[(Z)-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoxy]acetate (CID 10173642) is ethyl 2-[(Z)-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoxy]acetate.
What is the SMILES notation for ethyl 2-[(Z)-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoxy]acetate?
The canonical SMILES for ethyl 2-[(Z)-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoxy]acetate is CCOC(=O)COC/C=C\CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of ethyl 2-[(Z)-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoxy]acetate?
The InChIKey is SZMVLXFXVGSCDR-ARJAWSKDSA-N. The full InChI is InChI=1S/C25H30F2N2O3/c1-2-32-24(30)19-31-18-4-3-13-28-14-16-29(17-15-28)25(20-5-9-22(26)10-6-20)21-7-11-23(27)12-8-21/h3-12,25H,2,13-19H2,1H3/b4-3-.
What are the key properties of ethyl 2-[(Z)-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoxy]acetate?
ethyl 2-[(Z)-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoxy]acetate has a molecular weight of 444.52 g/mol, XLogP of 3.81, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(Z)-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoxy]acetate is sourced from PubChem (CID 10173642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).