3-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]benzoic acid

C26H18FNO3S — CID 118903768

IUPAC3-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2c(C#CCCO)sc(-c3ccc(F)cc3)c2-c2ccncc2)c1
InChIInChI=1S/C26H18FNO3S/c27-21-9-7-18(8-10-21)25-24(17-11-13-28-14-12-17)23(22(32-25)6-1-2-15-29)19-4-3-5-20(16-19)26(30)31/h3-5,7-14,16,29H,2,15H2,(H,30,31)
InChIKeyOUKQMZWZYAPNKT-UHFFFAOYSA-N
MW443.50 g/mol
LogP5.72
Rot. Bonds5

About 3-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]benzoic acid

3-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]benzoic acid (PubChem CID 118903768) has the molecular formula C26H18FNO3S and a molecular weight of 443.50 g/mol. Its IUPAC name is 3-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]benzoic acid
PubChem CID118903768
Molecular FormulaC26H18FNO3S
Molecular Weight443.50 g/mol
Exact Mass443.10
IUPAC Name3-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2c(C#CCCO)sc(-c3ccc(F)cc3)c2-c2ccncc2)c1
InChIInChI=1S/C26H18FNO3S/c27-21-9-7-18(8-10-21)25-24(17-11-13-28-14-12-17)23(22(32-25)6-1-2-15-29)19-4-3-5-20(16-19)26(30)31/h3-5,7-14,16,29H,2,15H2,(H,30,31)
InChIKeyOUKQMZWZYAPNKT-UHFFFAOYSA-N
XLogP5.72
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.50
LogP ≤ 55.72
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 3-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]benzoic acid?
The IUPAC name of 3-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]benzoic acid (CID 118903768) is 3-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]benzoic acid.
What is the SMILES notation for 3-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]benzoic acid?
The canonical SMILES for 3-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]benzoic acid is O=C(O)c1cccc(-c2c(C#CCCO)sc(-c3ccc(F)cc3)c2-c2ccncc2)c1.
What is the InChIKey of 3-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]benzoic acid?
The InChIKey is OUKQMZWZYAPNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18FNO3S/c27-21-9-7-18(8-10-21)25-24(17-11-13-28-14-12-17)23(22(32-25)6-1-2-15-29)19-4-3-5-20(16-19)26(30)31/h3-5,7-14,16,29H,2,15H2,(H,30,31).
What are the key properties of 3-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]benzoic acid?
3-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]benzoic acid has a molecular weight of 443.50 g/mol, XLogP of 5.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]benzoic acid is sourced from PubChem (CID 118903768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).