4-[5-(4-fluorophenyl)-3-(1-hydroxy-3-phenylpropyl)-4-pyridin-4-ylthiophen-2-yl]but-3-yn-1-ol

C28H24FNO2S — CID 118911856

IUPAC4-[5-(4-fluorophenyl)-3-(1-hydroxy-3-phenylpropyl)-4-pyridin-4-ylthiophen-2-yl]but-3-yn-1-ol
SMILESOCCC#Cc1sc(-c2ccc(F)cc2)c(-c2ccncc2)c1C(O)CCc1ccccc1
InChIInChI=1S/C28H24FNO2S/c29-23-12-10-22(11-13-23)28-26(21-15-17-30-18-16-21)27(25(33-28)8-4-5-19-31)24(32)14-9-20-6-2-1-3-7-20/h1-3,6-7,10-13,15-18,24,31-32H,5,9,14,19H2
InChIKeyVXDIVGHQXDMINJ-UHFFFAOYSA-N
MW457.57 g/mol
LogP6.02
Rot. Bonds7

About 4-[5-(4-fluorophenyl)-3-(1-hydroxy-3-phenylpropyl)-4-pyridin-4-ylthiophen-2-yl]but-3-yn-1-ol

4-[5-(4-fluorophenyl)-3-(1-hydroxy-3-phenylpropyl)-4-pyridin-4-ylthiophen-2-yl]but-3-yn-1-ol (PubChem CID 118911856) has the molecular formula C28H24FNO2S and a molecular weight of 457.57 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-3-(1-hydroxy-3-phenylpropyl)-4-pyridin-4-ylthiophen-2-yl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-3-(1-hydroxy-3-phenylpropyl)-4-pyridin-4-ylthiophen-2-yl]but-3-yn-1-ol
PubChem CID118911856
Molecular FormulaC28H24FNO2S
Molecular Weight457.57 g/mol
Exact Mass457.15
IUPAC Name4-[5-(4-fluorophenyl)-3-(1-hydroxy-3-phenylpropyl)-4-pyridin-4-ylthiophen-2-yl]but-3-yn-1-ol
SMILESOCCC#Cc1sc(-c2ccc(F)cc2)c(-c2ccncc2)c1C(O)CCc1ccccc1
InChIInChI=1S/C28H24FNO2S/c29-23-12-10-22(11-13-23)28-26(21-15-17-30-18-16-21)27(25(33-28)8-4-5-19-31)24(32)14-9-20-6-2-1-3-7-20/h1-3,6-7,10-13,15-18,24,31-32H,5,9,14,19H2
InChIKeyVXDIVGHQXDMINJ-UHFFFAOYSA-N
XLogP6.02
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 56.02
H-Bond Donors ≤ 52
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 4-[5-(4-fluorophenyl)-3-(1-hydroxy-3-phenylpropyl)-4-pyridin-4-ylthiophen-2-yl]but-3-yn-1-ol?
The IUPAC name of 4-[5-(4-fluorophenyl)-3-(1-hydroxy-3-phenylpropyl)-4-pyridin-4-ylthiophen-2-yl]but-3-yn-1-ol (CID 118911856) is 4-[5-(4-fluorophenyl)-3-(1-hydroxy-3-phenylpropyl)-4-pyridin-4-ylthiophen-2-yl]but-3-yn-1-ol.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-3-(1-hydroxy-3-phenylpropyl)-4-pyridin-4-ylthiophen-2-yl]but-3-yn-1-ol?
The canonical SMILES for 4-[5-(4-fluorophenyl)-3-(1-hydroxy-3-phenylpropyl)-4-pyridin-4-ylthiophen-2-yl]but-3-yn-1-ol is OCCC#Cc1sc(-c2ccc(F)cc2)c(-c2ccncc2)c1C(O)CCc1ccccc1.
What is the InChIKey of 4-[5-(4-fluorophenyl)-3-(1-hydroxy-3-phenylpropyl)-4-pyridin-4-ylthiophen-2-yl]but-3-yn-1-ol?
The InChIKey is VXDIVGHQXDMINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FNO2S/c29-23-12-10-22(11-13-23)28-26(21-15-17-30-18-16-21)27(25(33-28)8-4-5-19-31)24(32)14-9-20-6-2-1-3-7-20/h1-3,6-7,10-13,15-18,24,31-32H,5,9,14,19H2.
What are the key properties of 4-[5-(4-fluorophenyl)-3-(1-hydroxy-3-phenylpropyl)-4-pyridin-4-ylthiophen-2-yl]but-3-yn-1-ol?
4-[5-(4-fluorophenyl)-3-(1-hydroxy-3-phenylpropyl)-4-pyridin-4-ylthiophen-2-yl]but-3-yn-1-ol has a molecular weight of 457.57 g/mol, XLogP of 6.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)-3-(1-hydroxy-3-phenylpropyl)-4-pyridin-4-ylthiophen-2-yl]but-3-yn-1-ol is sourced from PubChem (CID 118911856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).