3-[4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid

C30H31FN2O3 — CID 86279761

IUPAC3-[4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OCc2ccc(CN3CCN(c4ccc(F)cc4)CC3)cc2)cc1
InChIInChI=1S/C30H31FN2O3/c1-2-3-26(20-30(34)35)25-8-14-29(15-9-25)36-22-24-6-4-23(5-7-24)21-32-16-18-33(19-17-32)28-12-10-27(31)11-13-28/h4-15,26H,16-22H2,1H3,(H,34,35)
InChIKeyAVVDTZVMFXUHED-UHFFFAOYSA-N
MW486.59 g/mol
LogP5.31
Rot. Bonds9

About 3-[4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid

3-[4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid (PubChem CID 86279761) has the molecular formula C30H31FN2O3 and a molecular weight of 486.59 g/mol. Its IUPAC name is 3-[4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name3-[4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
PubChem CID86279761
Molecular FormulaC30H31FN2O3
Molecular Weight486.59 g/mol
Exact Mass486.23
IUPAC Name3-[4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OCc2ccc(CN3CCN(c4ccc(F)cc4)CC3)cc2)cc1
InChIInChI=1S/C30H31FN2O3/c1-2-3-26(20-30(34)35)25-8-14-29(15-9-25)36-22-24-6-4-23(5-7-24)21-32-16-18-33(19-17-32)28-12-10-27(31)11-13-28/h4-15,26H,16-22H2,1H3,(H,34,35)
InChIKeyAVVDTZVMFXUHED-UHFFFAOYSA-N
XLogP5.31
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.59
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of 3-[4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid (CID 86279761) is 3-[4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for 3-[4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for 3-[4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid is CC#CC(CC(=O)O)c1ccc(OCc2ccc(CN3CCN(c4ccc(F)cc4)CC3)cc2)cc1.
What is the InChIKey of 3-[4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
The InChIKey is AVVDTZVMFXUHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN2O3/c1-2-3-26(20-30(34)35)25-8-14-29(15-9-25)36-22-24-6-4-23(5-7-24)21-32-16-18-33(19-17-32)28-12-10-27(31)11-13-28/h4-15,26H,16-22H2,1H3,(H,34,35).
What are the key properties of 3-[4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
3-[4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 486.59 g/mol, XLogP of 5.31, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 86279761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).