4-[3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propyl]phenol

C28H32F2N2O2 — CID 10504397

IUPAC4-[3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propyl]phenol
SMILESOc1ccc(CCCN2CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C28H32F2N2O2/c29-25-9-5-23(6-10-25)28(24-7-11-26(30)12-8-24)34-21-20-32-18-16-31(17-19-32)15-1-2-22-3-13-27(33)14-4-22/h3-14,28,33H,1-2,15-21H2
InChIKeyKEPMHFZSPIKKQX-UHFFFAOYSA-N
MW466.57 g/mol
LogP5.03
Rot. Bonds10

About 4-[3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propyl]phenol

4-[3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propyl]phenol (PubChem CID 10504397) has the molecular formula C28H32F2N2O2 and a molecular weight of 466.57 g/mol. Its IUPAC name is 4-[3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propyl]phenol.

Molecular Properties

Compound Name4-[3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propyl]phenol
PubChem CID10504397
Molecular FormulaC28H32F2N2O2
Molecular Weight466.57 g/mol
Exact Mass466.24
IUPAC Name4-[3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propyl]phenol
SMILESOc1ccc(CCCN2CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C28H32F2N2O2/c29-25-9-5-23(6-10-25)28(24-7-11-26(30)12-8-24)34-21-20-32-18-16-31(17-19-32)15-1-2-22-3-13-27(33)14-4-22/h3-14,28,33H,1-2,15-21H2
InChIKeyKEPMHFZSPIKKQX-UHFFFAOYSA-N
XLogP5.03
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.57
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propyl]phenol?
The IUPAC name of 4-[3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propyl]phenol (CID 10504397) is 4-[3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propyl]phenol.
What is the SMILES notation for 4-[3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propyl]phenol?
The canonical SMILES for 4-[3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propyl]phenol is Oc1ccc(CCCN2CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 4-[3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propyl]phenol?
The InChIKey is KEPMHFZSPIKKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N2O2/c29-25-9-5-23(6-10-25)28(24-7-11-26(30)12-8-24)34-21-20-32-18-16-31(17-19-32)15-1-2-22-3-13-27(33)14-4-22/h3-14,28,33H,1-2,15-21H2.
What are the key properties of 4-[3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propyl]phenol?
4-[3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propyl]phenol has a molecular weight of 466.57 g/mol, XLogP of 5.03, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propyl]phenol is sourced from PubChem (CID 10504397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).