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

C18H18O3 — CID 799487

IUPAC4-[5-methyl-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-one
SMILESCC(=O)CCc1oc2ccc(C)cc2c1-c1ccc(C)o1
InChIInChI=1S/C18H18O3/c1-11-4-7-15-14(10-11)18(16-9-6-13(3)20-16)17(21-15)8-5-12(2)19/h4,6-7,9-10H,5,8H2,1-3H3
InChIKeyLGWUYFGPDZNWRD-UHFFFAOYSA-N
MW282.34 g/mol
LogP4.83
Rot. Bonds4

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

4-[5-methyl-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-one (PubChem CID 799487) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-[5-methyl-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-one.

Molecular Properties

Compound Name4-[5-methyl-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-one
PubChem CID799487
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name4-[5-methyl-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-one
SMILESCC(=O)CCc1oc2ccc(C)cc2c1-c1ccc(C)o1
InChIInChI=1S/C18H18O3/c1-11-4-7-15-14(10-11)18(16-9-6-13(3)20-16)17(21-15)8-5-12(2)19/h4,6-7,9-10H,5,8H2,1-3H3
InChIKeyLGWUYFGPDZNWRD-UHFFFAOYSA-N
XLogP4.83
TPSA43.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-methyl-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-one?
The IUPAC name of 4-[5-methyl-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-one (CID 799487) is 4-[5-methyl-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-one.
What is the SMILES notation for 4-[5-methyl-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-one?
The canonical SMILES for 4-[5-methyl-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-one is CC(=O)CCc1oc2ccc(C)cc2c1-c1ccc(C)o1.
What is the InChIKey of 4-[5-methyl-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-one?
The InChIKey is LGWUYFGPDZNWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c1-11-4-7-15-14(10-11)18(16-9-6-13(3)20-16)17(21-15)8-5-12(2)19/h4,6-7,9-10H,5,8H2,1-3H3.
What are the key properties of 4-[5-methyl-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-one?
4-[5-methyl-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-one has a molecular weight of 282.34 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methyl-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-one is sourced from PubChem (CID 799487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).