4-[3-(5-methylfuran-2-yl)-5-pyridin-4-yl-1-benzofuran-2-yl]butan-2-one

C22H19NO3 — CID 135153909

IUPAC4-[3-(5-methylfuran-2-yl)-5-pyridin-4-yl-1-benzofuran-2-yl]butan-2-one
SMILESCC(=O)CCc1oc2ccc(-c3ccncc3)cc2c1-c1ccc(C)o1
InChIInChI=1S/C22H19NO3/c1-14(24)3-6-21-22(20-7-4-15(2)25-20)18-13-17(5-8-19(18)26-21)16-9-11-23-12-10-16/h4-5,7-13H,3,6H2,1-2H3
InChIKeyJJPCPBRFIXIIFI-UHFFFAOYSA-N
MW345.40 g/mol
LogP5.58
Rot. Bonds5

About 4-[3-(5-methylfuran-2-yl)-5-pyridin-4-yl-1-benzofuran-2-yl]butan-2-one

4-[3-(5-methylfuran-2-yl)-5-pyridin-4-yl-1-benzofuran-2-yl]butan-2-one (PubChem CID 135153909) has the molecular formula C22H19NO3 and a molecular weight of 345.40 g/mol. Its IUPAC name is 4-[3-(5-methylfuran-2-yl)-5-pyridin-4-yl-1-benzofuran-2-yl]butan-2-one.

Molecular Properties

Compound Name4-[3-(5-methylfuran-2-yl)-5-pyridin-4-yl-1-benzofuran-2-yl]butan-2-one
PubChem CID135153909
Molecular FormulaC22H19NO3
Molecular Weight345.40 g/mol
Exact Mass345.14
IUPAC Name4-[3-(5-methylfuran-2-yl)-5-pyridin-4-yl-1-benzofuran-2-yl]butan-2-one
SMILESCC(=O)CCc1oc2ccc(-c3ccncc3)cc2c1-c1ccc(C)o1
InChIInChI=1S/C22H19NO3/c1-14(24)3-6-21-22(20-7-4-15(2)25-20)18-13-17(5-8-19(18)26-21)16-9-11-23-12-10-16/h4-5,7-13H,3,6H2,1-2H3
InChIKeyJJPCPBRFIXIIFI-UHFFFAOYSA-N
XLogP5.58
TPSA56.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.40
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-methylfuran-2-yl)-5-pyridin-4-yl-1-benzofuran-2-yl]butan-2-one?
The IUPAC name of 4-[3-(5-methylfuran-2-yl)-5-pyridin-4-yl-1-benzofuran-2-yl]butan-2-one (CID 135153909) is 4-[3-(5-methylfuran-2-yl)-5-pyridin-4-yl-1-benzofuran-2-yl]butan-2-one.
What is the SMILES notation for 4-[3-(5-methylfuran-2-yl)-5-pyridin-4-yl-1-benzofuran-2-yl]butan-2-one?
The canonical SMILES for 4-[3-(5-methylfuran-2-yl)-5-pyridin-4-yl-1-benzofuran-2-yl]butan-2-one is CC(=O)CCc1oc2ccc(-c3ccncc3)cc2c1-c1ccc(C)o1.
What is the InChIKey of 4-[3-(5-methylfuran-2-yl)-5-pyridin-4-yl-1-benzofuran-2-yl]butan-2-one?
The InChIKey is JJPCPBRFIXIIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO3/c1-14(24)3-6-21-22(20-7-4-15(2)25-20)18-13-17(5-8-19(18)26-21)16-9-11-23-12-10-16/h4-5,7-13H,3,6H2,1-2H3.
What are the key properties of 4-[3-(5-methylfuran-2-yl)-5-pyridin-4-yl-1-benzofuran-2-yl]butan-2-one?
4-[3-(5-methylfuran-2-yl)-5-pyridin-4-yl-1-benzofuran-2-yl]butan-2-one has a molecular weight of 345.40 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-methylfuran-2-yl)-5-pyridin-4-yl-1-benzofuran-2-yl]butan-2-one is sourced from PubChem (CID 135153909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).