1-[4-[5-(5-methylfuran-2-yl)-1-benzofuran-3-yl]phenyl]ethanone

C21H16O3 — CID 45482695

IUPAC1-[4-[5-(5-methylfuran-2-yl)-1-benzofuran-3-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1
InChIInChI=1S/C21H16O3/c1-13-3-9-20(24-13)17-8-10-21-18(11-17)19(12-23-21)16-6-4-15(5-7-16)14(2)22/h3-12H,1-2H3
InChIKeyNENHOHGKFNLXHF-UHFFFAOYSA-N
MW316.36 g/mol
LogP5.87
Rot. Bonds3

About 1-[4-[5-(5-methylfuran-2-yl)-1-benzofuran-3-yl]phenyl]ethanone

1-[4-[5-(5-methylfuran-2-yl)-1-benzofuran-3-yl]phenyl]ethanone (PubChem CID 45482695) has the molecular formula C21H16O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 1-[4-[5-(5-methylfuran-2-yl)-1-benzofuran-3-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[5-(5-methylfuran-2-yl)-1-benzofuran-3-yl]phenyl]ethanone
PubChem CID45482695
Molecular FormulaC21H16O3
Molecular Weight316.36 g/mol
Exact Mass316.11
IUPAC Name1-[4-[5-(5-methylfuran-2-yl)-1-benzofuran-3-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1
InChIInChI=1S/C21H16O3/c1-13-3-9-20(24-13)17-8-10-21-18(11-17)19(12-23-21)16-6-4-15(5-7-16)14(2)22/h3-12H,1-2H3
InChIKeyNENHOHGKFNLXHF-UHFFFAOYSA-N
XLogP5.87
TPSA43.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.36
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(5-methylfuran-2-yl)-1-benzofuran-3-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[5-(5-methylfuran-2-yl)-1-benzofuran-3-yl]phenyl]ethanone (CID 45482695) is 1-[4-[5-(5-methylfuran-2-yl)-1-benzofuran-3-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[5-(5-methylfuran-2-yl)-1-benzofuran-3-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[5-(5-methylfuran-2-yl)-1-benzofuran-3-yl]phenyl]ethanone is CC(=O)c1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1.
What is the InChIKey of 1-[4-[5-(5-methylfuran-2-yl)-1-benzofuran-3-yl]phenyl]ethanone?
The InChIKey is NENHOHGKFNLXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O3/c1-13-3-9-20(24-13)17-8-10-21-18(11-17)19(12-23-21)16-6-4-15(5-7-16)14(2)22/h3-12H,1-2H3.
What are the key properties of 1-[4-[5-(5-methylfuran-2-yl)-1-benzofuran-3-yl]phenyl]ethanone?
1-[4-[5-(5-methylfuran-2-yl)-1-benzofuran-3-yl]phenyl]ethanone has a molecular weight of 316.36 g/mol, XLogP of 5.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(5-methylfuran-2-yl)-1-benzofuran-3-yl]phenyl]ethanone is sourced from PubChem (CID 45482695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).