1-(3-bromofuran-2-yl)-2-ethyl-2-phenylbutan-1-one

C16H17BrO2 — CID 63941452

IUPAC1-(3-bromofuran-2-yl)-2-ethyl-2-phenylbutan-1-one
SMILESCCC(CC)(C(=O)c1occc1Br)c1ccccc1
InChIInChI=1S/C16H17BrO2/c1-3-16(4-2,12-8-6-5-7-9-12)15(18)14-13(17)10-11-19-14/h5-11H,3-4H2,1-2H3
InChIKeyGVQJGFHIAQAIMO-UHFFFAOYSA-N
MW321.21 g/mol
LogP4.98
Rot. Bonds5

About 1-(3-bromofuran-2-yl)-2-ethyl-2-phenylbutan-1-one

1-(3-bromofuran-2-yl)-2-ethyl-2-phenylbutan-1-one (PubChem CID 63941452) has the molecular formula C16H17BrO2 and a molecular weight of 321.21 g/mol. Its IUPAC name is 1-(3-bromofuran-2-yl)-2-ethyl-2-phenylbutan-1-one.

Molecular Properties

Compound Name1-(3-bromofuran-2-yl)-2-ethyl-2-phenylbutan-1-one
PubChem CID63941452
Molecular FormulaC16H17BrO2
Molecular Weight321.21 g/mol
Exact Mass320.04
IUPAC Name1-(3-bromofuran-2-yl)-2-ethyl-2-phenylbutan-1-one
SMILESCCC(CC)(C(=O)c1occc1Br)c1ccccc1
InChIInChI=1S/C16H17BrO2/c1-3-16(4-2,12-8-6-5-7-9-12)15(18)14-13(17)10-11-19-14/h5-11H,3-4H2,1-2H3
InChIKeyGVQJGFHIAQAIMO-UHFFFAOYSA-N
XLogP4.98
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.21
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromofuran-2-yl)-2-ethyl-2-phenylbutan-1-one?
The IUPAC name of 1-(3-bromofuran-2-yl)-2-ethyl-2-phenylbutan-1-one (CID 63941452) is 1-(3-bromofuran-2-yl)-2-ethyl-2-phenylbutan-1-one.
What is the SMILES notation for 1-(3-bromofuran-2-yl)-2-ethyl-2-phenylbutan-1-one?
The canonical SMILES for 1-(3-bromofuran-2-yl)-2-ethyl-2-phenylbutan-1-one is CCC(CC)(C(=O)c1occc1Br)c1ccccc1.
What is the InChIKey of 1-(3-bromofuran-2-yl)-2-ethyl-2-phenylbutan-1-one?
The InChIKey is GVQJGFHIAQAIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrO2/c1-3-16(4-2,12-8-6-5-7-9-12)15(18)14-13(17)10-11-19-14/h5-11H,3-4H2,1-2H3.
What are the key properties of 1-(3-bromofuran-2-yl)-2-ethyl-2-phenylbutan-1-one?
1-(3-bromofuran-2-yl)-2-ethyl-2-phenylbutan-1-one has a molecular weight of 321.21 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromofuran-2-yl)-2-ethyl-2-phenylbutan-1-one is sourced from PubChem (CID 63941452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).