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

C28H24FNOS — CID 118911850

IUPAC4-[5-(4-fluorophenyl)-3-(3-phenylpropyl)-4-pyridin-4-ylthiophen-2-yl]but-3-yn-1-ol
SMILESOCCC#Cc1sc(-c2ccc(F)cc2)c(-c2ccncc2)c1CCCc1ccccc1
InChIInChI=1S/C28H24FNOS/c29-24-14-12-23(13-15-24)28-27(22-16-18-30-19-17-22)25(26(32-28)11-4-5-20-31)10-6-9-21-7-2-1-3-8-21/h1-3,7-8,12-19,31H,5-6,9-10,20H2
InChIKeyMWZFTZVHSSDOOT-UHFFFAOYSA-N
MW441.57 g/mol
LogP6.53
Rot. Bonds7

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

4-[5-(4-fluorophenyl)-3-(3-phenylpropyl)-4-pyridin-4-ylthiophen-2-yl]but-3-yn-1-ol (PubChem CID 118911850) has the molecular formula C28H24FNOS and a molecular weight of 441.57 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-3-(3-phenylpropyl)-4-pyridin-4-ylthiophen-2-yl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-3-(3-phenylpropyl)-4-pyridin-4-ylthiophen-2-yl]but-3-yn-1-ol
PubChem CID118911850
Molecular FormulaC28H24FNOS
Molecular Weight441.57 g/mol
Exact Mass441.16
IUPAC Name4-[5-(4-fluorophenyl)-3-(3-phenylpropyl)-4-pyridin-4-ylthiophen-2-yl]but-3-yn-1-ol
SMILESOCCC#Cc1sc(-c2ccc(F)cc2)c(-c2ccncc2)c1CCCc1ccccc1
InChIInChI=1S/C28H24FNOS/c29-24-14-12-23(13-15-24)28-27(22-16-18-30-19-17-22)25(26(32-28)11-4-5-20-31)10-6-9-21-7-2-1-3-8-21/h1-3,7-8,12-19,31H,5-6,9-10,20H2
InChIKeyMWZFTZVHSSDOOT-UHFFFAOYSA-N
XLogP6.53
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.57
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3-phenylpropyl)-4-pyridin-4-ylthiophen-2-yl]but-3-yn-1-ol?
The IUPAC name of 4-[5-(4-fluorophenyl)-3-(3-phenylpropyl)-4-pyridin-4-ylthiophen-2-yl]but-3-yn-1-ol (CID 118911850) is 4-[5-(4-fluorophenyl)-3-(3-phenylpropyl)-4-pyridin-4-ylthiophen-2-yl]but-3-yn-1-ol.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-3-(3-phenylpropyl)-4-pyridin-4-ylthiophen-2-yl]but-3-yn-1-ol?
The canonical SMILES for 4-[5-(4-fluorophenyl)-3-(3-phenylpropyl)-4-pyridin-4-ylthiophen-2-yl]but-3-yn-1-ol is OCCC#Cc1sc(-c2ccc(F)cc2)c(-c2ccncc2)c1CCCc1ccccc1.
What is the InChIKey of 4-[5-(4-fluorophenyl)-3-(3-phenylpropyl)-4-pyridin-4-ylthiophen-2-yl]but-3-yn-1-ol?
The InChIKey is MWZFTZVHSSDOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FNOS/c29-24-14-12-23(13-15-24)28-27(22-16-18-30-19-17-22)25(26(32-28)11-4-5-20-31)10-6-9-21-7-2-1-3-8-21/h1-3,7-8,12-19,31H,5-6,9-10,20H2.
What are the key properties of 4-[5-(4-fluorophenyl)-3-(3-phenylpropyl)-4-pyridin-4-ylthiophen-2-yl]but-3-yn-1-ol?
4-[5-(4-fluorophenyl)-3-(3-phenylpropyl)-4-pyridin-4-ylthiophen-2-yl]but-3-yn-1-ol has a molecular weight of 441.57 g/mol, XLogP of 6.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)-3-(3-phenylpropyl)-4-pyridin-4-ylthiophen-2-yl]but-3-yn-1-ol is sourced from PubChem (CID 118911850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).