2-[1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoxy]acetic acid

C23H26F2N2O3 — CID 91499483

IUPAC2-[1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoxy]acetic acid
SMILESCC=CC(OCC(=O)O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H26F2N2O3/c1-2-3-21(30-16-22(28)29)26-12-14-27(15-13-26)23(17-4-8-19(24)9-5-17)18-6-10-20(25)11-7-18/h2-11,21,23H,12-16H2,1H3,(H,28,29)
InChIKeyJRIKJLRLZAFQHT-UHFFFAOYSA-N
MW416.47 g/mol
LogP3.68
Rot. Bonds8

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

2-[1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoxy]acetic acid (PubChem CID 91499483) has the molecular formula C23H26F2N2O3 and a molecular weight of 416.47 g/mol. Its IUPAC name is 2-[1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoxy]acetic acid.

Molecular Properties

Compound Name2-[1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoxy]acetic acid
PubChem CID91499483
Molecular FormulaC23H26F2N2O3
Molecular Weight416.47 g/mol
Exact Mass416.19
IUPAC Name2-[1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoxy]acetic acid
SMILESCC=CC(OCC(=O)O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H26F2N2O3/c1-2-3-21(30-16-22(28)29)26-12-14-27(15-13-26)23(17-4-8-19(24)9-5-17)18-6-10-20(25)11-7-18/h2-11,21,23H,12-16H2,1H3,(H,28,29)
InChIKeyJRIKJLRLZAFQHT-UHFFFAOYSA-N
XLogP3.68
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoxy]acetic acid?
The IUPAC name of 2-[1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoxy]acetic acid (CID 91499483) is 2-[1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoxy]acetic acid.
What is the SMILES notation for 2-[1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoxy]acetic acid?
The canonical SMILES for 2-[1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoxy]acetic acid is CC=CC(OCC(=O)O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoxy]acetic acid?
The InChIKey is JRIKJLRLZAFQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N2O3/c1-2-3-21(30-16-22(28)29)26-12-14-27(15-13-26)23(17-4-8-19(24)9-5-17)18-6-10-20(25)11-7-18/h2-11,21,23H,12-16H2,1H3,(H,28,29).
What are the key properties of 2-[1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoxy]acetic acid?
2-[1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoxy]acetic acid has a molecular weight of 416.47 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoxy]acetic acid is sourced from PubChem (CID 91499483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).