1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-(1-methoxy-3-phenylpropyl)phenoxy]propan-2-ol

C29H35FN2O3 — CID 10347549

IUPAC1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-(1-methoxy-3-phenylpropyl)phenoxy]propan-2-ol
SMILESCOC(CCc1ccccc1)c1ccccc1OCC(O)CN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C29H35FN2O3/c1-34-28(16-11-23-7-3-2-4-8-23)27-9-5-6-10-29(27)35-22-26(33)21-31-17-19-32(20-18-31)25-14-12-24(30)13-15-25/h2-10,12-15,26,28,33H,11,16-22H2,1H3
InChIKeyXCFPLLCIHJYTAQ-UHFFFAOYSA-N
MW478.61 g/mol
LogP4.71
Rot. Bonds11

About 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-(1-methoxy-3-phenylpropyl)phenoxy]propan-2-ol

1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-(1-methoxy-3-phenylpropyl)phenoxy]propan-2-ol (PubChem CID 10347549) has the molecular formula C29H35FN2O3 and a molecular weight of 478.61 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-(1-methoxy-3-phenylpropyl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-(1-methoxy-3-phenylpropyl)phenoxy]propan-2-ol
PubChem CID10347549
Molecular FormulaC29H35FN2O3
Molecular Weight478.61 g/mol
Exact Mass478.26
IUPAC Name1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-(1-methoxy-3-phenylpropyl)phenoxy]propan-2-ol
SMILESCOC(CCc1ccccc1)c1ccccc1OCC(O)CN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C29H35FN2O3/c1-34-28(16-11-23-7-3-2-4-8-23)27-9-5-6-10-29(27)35-22-26(33)21-31-17-19-32(20-18-31)25-14-12-24(30)13-15-25/h2-10,12-15,26,28,33H,11,16-22H2,1H3
InChIKeyXCFPLLCIHJYTAQ-UHFFFAOYSA-N
XLogP4.71
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.61
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-(1-methoxy-3-phenylpropyl)phenoxy]propan-2-ol?
The IUPAC name of 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-(1-methoxy-3-phenylpropyl)phenoxy]propan-2-ol (CID 10347549) is 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-(1-methoxy-3-phenylpropyl)phenoxy]propan-2-ol.
What is the SMILES notation for 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-(1-methoxy-3-phenylpropyl)phenoxy]propan-2-ol?
The canonical SMILES for 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-(1-methoxy-3-phenylpropyl)phenoxy]propan-2-ol is COC(CCc1ccccc1)c1ccccc1OCC(O)CN1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-(1-methoxy-3-phenylpropyl)phenoxy]propan-2-ol?
The InChIKey is XCFPLLCIHJYTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN2O3/c1-34-28(16-11-23-7-3-2-4-8-23)27-9-5-6-10-29(27)35-22-26(33)21-31-17-19-32(20-18-31)25-14-12-24(30)13-15-25/h2-10,12-15,26,28,33H,11,16-22H2,1H3.
What are the key properties of 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-(1-methoxy-3-phenylpropyl)phenoxy]propan-2-ol?
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-(1-methoxy-3-phenylpropyl)phenoxy]propan-2-ol has a molecular weight of 478.61 g/mol, XLogP of 4.71, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-(1-methoxy-3-phenylpropyl)phenoxy]propan-2-ol is sourced from PubChem (CID 10347549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).