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

C17H15BrO3 — CID 799488

IUPAC4-[5-bromo-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-one
SMILESCC(=O)CCc1oc2ccc(Br)cc2c1-c1ccc(C)o1
InChIInChI=1S/C17H15BrO3/c1-10(19)3-6-16-17(15-7-4-11(2)20-15)13-9-12(18)5-8-14(13)21-16/h4-5,7-9H,3,6H2,1-2H3
InChIKeyZSQNYZHISXRHAQ-UHFFFAOYSA-N
MW347.21 g/mol
LogP5.29
Rot. Bonds4

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

4-[5-bromo-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-one (PubChem CID 799488) has the molecular formula C17H15BrO3 and a molecular weight of 347.21 g/mol. Its IUPAC name is 4-[5-bromo-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-one.

Molecular Properties

Compound Name4-[5-bromo-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-one
PubChem CID799488
Molecular FormulaC17H15BrO3
Molecular Weight347.21 g/mol
Exact Mass346.02
IUPAC Name4-[5-bromo-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-one
SMILESCC(=O)CCc1oc2ccc(Br)cc2c1-c1ccc(C)o1
InChIInChI=1S/C17H15BrO3/c1-10(19)3-6-16-17(15-7-4-11(2)20-15)13-9-12(18)5-8-14(13)21-16/h4-5,7-9H,3,6H2,1-2H3
InChIKeyZSQNYZHISXRHAQ-UHFFFAOYSA-N
XLogP5.29
TPSA43.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.21
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-one?
The IUPAC name of 4-[5-bromo-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-one (CID 799488) is 4-[5-bromo-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-one.
What is the SMILES notation for 4-[5-bromo-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-one?
The canonical SMILES for 4-[5-bromo-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-one is CC(=O)CCc1oc2ccc(Br)cc2c1-c1ccc(C)o1.
What is the InChIKey of 4-[5-bromo-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-one?
The InChIKey is ZSQNYZHISXRHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrO3/c1-10(19)3-6-16-17(15-7-4-11(2)20-15)13-9-12(18)5-8-14(13)21-16/h4-5,7-9H,3,6H2,1-2H3.
What are the key properties of 4-[5-bromo-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-one?
4-[5-bromo-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-one has a molecular weight of 347.21 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-one is sourced from PubChem (CID 799488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).