(6-but-2-ynoxy-1-benzofuran-2-yl)-(4-fluorophenyl)-pyridin-3-ylmethanol

C24H18FNO3 — CID 171343896

IUPAC(6-but-2-ynoxy-1-benzofuran-2-yl)-(4-fluorophenyl)-pyridin-3-ylmethanol
SMILESCC#CCOc1ccc2cc(C(O)(c3ccc(F)cc3)c3cccnc3)oc2c1
InChIInChI=1S/C24H18FNO3/c1-2-3-13-28-21-11-6-17-14-23(29-22(17)15-21)24(27,19-5-4-12-26-16-19)18-7-9-20(25)10-8-18/h4-12,14-16,27H,13H2,1H3
InChIKeyLCKYYSKTNQEXJQ-UHFFFAOYSA-N
MW387.41 g/mol
LogP4.65
Rot. Bonds5

About (6-but-2-ynoxy-1-benzofuran-2-yl)-(4-fluorophenyl)-pyridin-3-ylmethanol

(6-but-2-ynoxy-1-benzofuran-2-yl)-(4-fluorophenyl)-pyridin-3-ylmethanol (PubChem CID 171343896) has the molecular formula C24H18FNO3 and a molecular weight of 387.41 g/mol. Its IUPAC name is (6-but-2-ynoxy-1-benzofuran-2-yl)-(4-fluorophenyl)-pyridin-3-ylmethanol.

Molecular Properties

Compound Name(6-but-2-ynoxy-1-benzofuran-2-yl)-(4-fluorophenyl)-pyridin-3-ylmethanol
PubChem CID171343896
Molecular FormulaC24H18FNO3
Molecular Weight387.41 g/mol
Exact Mass387.13
IUPAC Name(6-but-2-ynoxy-1-benzofuran-2-yl)-(4-fluorophenyl)-pyridin-3-ylmethanol
SMILESCC#CCOc1ccc2cc(C(O)(c3ccc(F)cc3)c3cccnc3)oc2c1
InChIInChI=1S/C24H18FNO3/c1-2-3-13-28-21-11-6-17-14-23(29-22(17)15-21)24(27,19-5-4-12-26-16-19)18-7-9-20(25)10-8-18/h4-12,14-16,27H,13H2,1H3
InChIKeyLCKYYSKTNQEXJQ-UHFFFAOYSA-N
XLogP4.65
TPSA55.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 54.65
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 (6-but-2-ynoxy-1-benzofuran-2-yl)-(4-fluorophenyl)-pyridin-3-ylmethanol?
The IUPAC name of (6-but-2-ynoxy-1-benzofuran-2-yl)-(4-fluorophenyl)-pyridin-3-ylmethanol (CID 171343896) is (6-but-2-ynoxy-1-benzofuran-2-yl)-(4-fluorophenyl)-pyridin-3-ylmethanol.
What is the SMILES notation for (6-but-2-ynoxy-1-benzofuran-2-yl)-(4-fluorophenyl)-pyridin-3-ylmethanol?
The canonical SMILES for (6-but-2-ynoxy-1-benzofuran-2-yl)-(4-fluorophenyl)-pyridin-3-ylmethanol is CC#CCOc1ccc2cc(C(O)(c3ccc(F)cc3)c3cccnc3)oc2c1.
What is the InChIKey of (6-but-2-ynoxy-1-benzofuran-2-yl)-(4-fluorophenyl)-pyridin-3-ylmethanol?
The InChIKey is LCKYYSKTNQEXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FNO3/c1-2-3-13-28-21-11-6-17-14-23(29-22(17)15-21)24(27,19-5-4-12-26-16-19)18-7-9-20(25)10-8-18/h4-12,14-16,27H,13H2,1H3.
What are the key properties of (6-but-2-ynoxy-1-benzofuran-2-yl)-(4-fluorophenyl)-pyridin-3-ylmethanol?
(6-but-2-ynoxy-1-benzofuran-2-yl)-(4-fluorophenyl)-pyridin-3-ylmethanol has a molecular weight of 387.41 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-but-2-ynoxy-1-benzofuran-2-yl)-(4-fluorophenyl)-pyridin-3-ylmethanol is sourced from PubChem (CID 171343896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).