1-[5-acetyl-6-[4-(dimethylamino)butanoyl]-1-benzofuran-2-yl]-2,2-dimethylpropan-1-one

C21H27NO4 — CID 58192923

IUPAC1-[5-acetyl-6-[4-(dimethylamino)butanoyl]-1-benzofuran-2-yl]-2,2-dimethylpropan-1-one
SMILESCC(=O)c1cc2cc(C(=O)C(C)(C)C)oc2cc1C(=O)CCCN(C)C
InChIInChI=1S/C21H27NO4/c1-13(23)15-10-14-11-19(20(25)21(2,3)4)26-18(14)12-16(15)17(24)8-7-9-22(5)6/h10-12H,7-9H2,1-6H3
InChIKeyZMWGBYBMDWOWPA-UHFFFAOYSA-N
MW357.45 g/mol
LogP4.39
Rot. Bonds7

About 1-[5-acetyl-6-[4-(dimethylamino)butanoyl]-1-benzofuran-2-yl]-2,2-dimethylpropan-1-one

1-[5-acetyl-6-[4-(dimethylamino)butanoyl]-1-benzofuran-2-yl]-2,2-dimethylpropan-1-one (PubChem CID 58192923) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is 1-[5-acetyl-6-[4-(dimethylamino)butanoyl]-1-benzofuran-2-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[5-acetyl-6-[4-(dimethylamino)butanoyl]-1-benzofuran-2-yl]-2,2-dimethylpropan-1-one
PubChem CID58192923
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name1-[5-acetyl-6-[4-(dimethylamino)butanoyl]-1-benzofuran-2-yl]-2,2-dimethylpropan-1-one
SMILESCC(=O)c1cc2cc(C(=O)C(C)(C)C)oc2cc1C(=O)CCCN(C)C
InChIInChI=1S/C21H27NO4/c1-13(23)15-10-14-11-19(20(25)21(2,3)4)26-18(14)12-16(15)17(24)8-7-9-22(5)6/h10-12H,7-9H2,1-6H3
InChIKeyZMWGBYBMDWOWPA-UHFFFAOYSA-N
XLogP4.39
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-acetyl-6-[4-(dimethylamino)butanoyl]-1-benzofuran-2-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[5-acetyl-6-[4-(dimethylamino)butanoyl]-1-benzofuran-2-yl]-2,2-dimethylpropan-1-one (CID 58192923) is 1-[5-acetyl-6-[4-(dimethylamino)butanoyl]-1-benzofuran-2-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[5-acetyl-6-[4-(dimethylamino)butanoyl]-1-benzofuran-2-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[5-acetyl-6-[4-(dimethylamino)butanoyl]-1-benzofuran-2-yl]-2,2-dimethylpropan-1-one is CC(=O)c1cc2cc(C(=O)C(C)(C)C)oc2cc1C(=O)CCCN(C)C.
What is the InChIKey of 1-[5-acetyl-6-[4-(dimethylamino)butanoyl]-1-benzofuran-2-yl]-2,2-dimethylpropan-1-one?
The InChIKey is ZMWGBYBMDWOWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4/c1-13(23)15-10-14-11-19(20(25)21(2,3)4)26-18(14)12-16(15)17(24)8-7-9-22(5)6/h10-12H,7-9H2,1-6H3.
What are the key properties of 1-[5-acetyl-6-[4-(dimethylamino)butanoyl]-1-benzofuran-2-yl]-2,2-dimethylpropan-1-one?
1-[5-acetyl-6-[4-(dimethylamino)butanoyl]-1-benzofuran-2-yl]-2,2-dimethylpropan-1-one has a molecular weight of 357.45 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-acetyl-6-[4-(dimethylamino)butanoyl]-1-benzofuran-2-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 58192923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).