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

C24H28F2N2O3 — CID 10173453

IUPACmethyl 2-[(Z)-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoxy]acetate
SMILESCOC(=O)COC/C=C\CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C24H28F2N2O3/c1-30-23(29)18-31-17-3-2-12-27-13-15-28(16-14-27)24(19-4-8-21(25)9-5-19)20-6-10-22(26)11-7-20/h2-11,24H,12-18H2,1H3/b3-2-
InChIKeyZEGDADWXNIZZLM-IHWYPQMZSA-N
MW430.50 g/mol
LogP3.42
Rot. Bonds9

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

methyl 2-[(Z)-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoxy]acetate (PubChem CID 10173453) has the molecular formula C24H28F2N2O3 and a molecular weight of 430.50 g/mol. Its IUPAC name is methyl 2-[(Z)-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[(Z)-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoxy]acetate
PubChem CID10173453
Molecular FormulaC24H28F2N2O3
Molecular Weight430.50 g/mol
Exact Mass430.21
IUPAC Namemethyl 2-[(Z)-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoxy]acetate
SMILESCOC(=O)COC/C=C\CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C24H28F2N2O3/c1-30-23(29)18-31-17-3-2-12-27-13-15-28(16-14-27)24(19-4-8-21(25)9-5-19)20-6-10-22(26)11-7-20/h2-11,24H,12-18H2,1H3/b3-2-
InChIKeyZEGDADWXNIZZLM-IHWYPQMZSA-N
XLogP3.42
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 53.42
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 methyl 2-[(Z)-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoxy]acetate?
The IUPAC name of methyl 2-[(Z)-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoxy]acetate (CID 10173453) is methyl 2-[(Z)-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoxy]acetate.
What is the SMILES notation for methyl 2-[(Z)-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoxy]acetate?
The canonical SMILES for methyl 2-[(Z)-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoxy]acetate is COC(=O)COC/C=C\CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of methyl 2-[(Z)-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoxy]acetate?
The InChIKey is ZEGDADWXNIZZLM-IHWYPQMZSA-N. The full InChI is InChI=1S/C24H28F2N2O3/c1-30-23(29)18-31-17-3-2-12-27-13-15-28(16-14-27)24(19-4-8-21(25)9-5-19)20-6-10-22(26)11-7-20/h2-11,24H,12-18H2,1H3/b3-2-.
What are the key properties of methyl 2-[(Z)-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoxy]acetate?
methyl 2-[(Z)-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoxy]acetate has a molecular weight of 430.50 g/mol, XLogP of 3.42, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(Z)-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoxy]acetate is sourced from PubChem (CID 10173453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).