4-[3-(4-fluorophenyl)-6-pyridin-3-yl-1-benzofuran-2-yl]butan-2-one

C23H18FNO2 — CID 135163579

IUPAC4-[3-(4-fluorophenyl)-6-pyridin-3-yl-1-benzofuran-2-yl]butan-2-one
SMILESCC(=O)CCc1oc2cc(-c3cccnc3)ccc2c1-c1ccc(F)cc1
InChIInChI=1S/C23H18FNO2/c1-15(26)4-11-21-23(16-5-8-19(24)9-6-16)20-10-7-17(13-22(20)27-21)18-3-2-12-25-14-18/h2-3,5-10,12-14H,4,11H2,1H3
InChIKeyNKYQZOYWKHHHEL-UHFFFAOYSA-N
MW359.40 g/mol
LogP5.82
Rot. Bonds5

About 4-[3-(4-fluorophenyl)-6-pyridin-3-yl-1-benzofuran-2-yl]butan-2-one

4-[3-(4-fluorophenyl)-6-pyridin-3-yl-1-benzofuran-2-yl]butan-2-one (PubChem CID 135163579) has the molecular formula C23H18FNO2 and a molecular weight of 359.40 g/mol. Its IUPAC name is 4-[3-(4-fluorophenyl)-6-pyridin-3-yl-1-benzofuran-2-yl]butan-2-one.

Molecular Properties

Compound Name4-[3-(4-fluorophenyl)-6-pyridin-3-yl-1-benzofuran-2-yl]butan-2-one
PubChem CID135163579
Molecular FormulaC23H18FNO2
Molecular Weight359.40 g/mol
Exact Mass359.13
IUPAC Name4-[3-(4-fluorophenyl)-6-pyridin-3-yl-1-benzofuran-2-yl]butan-2-one
SMILESCC(=O)CCc1oc2cc(-c3cccnc3)ccc2c1-c1ccc(F)cc1
InChIInChI=1S/C23H18FNO2/c1-15(26)4-11-21-23(16-5-8-19(24)9-6-16)20-10-7-17(13-22(20)27-21)18-3-2-12-25-14-18/h2-3,5-10,12-14H,4,11H2,1H3
InChIKeyNKYQZOYWKHHHEL-UHFFFAOYSA-N
XLogP5.82
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.40
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-fluorophenyl)-6-pyridin-3-yl-1-benzofuran-2-yl]butan-2-one?
The IUPAC name of 4-[3-(4-fluorophenyl)-6-pyridin-3-yl-1-benzofuran-2-yl]butan-2-one (CID 135163579) is 4-[3-(4-fluorophenyl)-6-pyridin-3-yl-1-benzofuran-2-yl]butan-2-one.
What is the SMILES notation for 4-[3-(4-fluorophenyl)-6-pyridin-3-yl-1-benzofuran-2-yl]butan-2-one?
The canonical SMILES for 4-[3-(4-fluorophenyl)-6-pyridin-3-yl-1-benzofuran-2-yl]butan-2-one is CC(=O)CCc1oc2cc(-c3cccnc3)ccc2c1-c1ccc(F)cc1.
What is the InChIKey of 4-[3-(4-fluorophenyl)-6-pyridin-3-yl-1-benzofuran-2-yl]butan-2-one?
The InChIKey is NKYQZOYWKHHHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FNO2/c1-15(26)4-11-21-23(16-5-8-19(24)9-6-16)20-10-7-17(13-22(20)27-21)18-3-2-12-25-14-18/h2-3,5-10,12-14H,4,11H2,1H3.
What are the key properties of 4-[3-(4-fluorophenyl)-6-pyridin-3-yl-1-benzofuran-2-yl]butan-2-one?
4-[3-(4-fluorophenyl)-6-pyridin-3-yl-1-benzofuran-2-yl]butan-2-one has a molecular weight of 359.40 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-fluorophenyl)-6-pyridin-3-yl-1-benzofuran-2-yl]butan-2-one is sourced from PubChem (CID 135163579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).