2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone

C22H25FN2O3 — CID 8549007

IUPAC2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
SMILESCC1(C)Cc2cccc(OCC(=O)N3CCN(c4ccccc4F)CC3)c2O1
InChIInChI=1S/C22H25FN2O3/c1-22(2)14-16-6-5-9-19(21(16)28-22)27-15-20(26)25-12-10-24(11-13-25)18-8-4-3-7-17(18)23/h3-9H,10-15H2,1-2H3
InChIKeyWEJIJOIJNPBTRF-UHFFFAOYSA-N
MW384.45 g/mol
LogP3.27
Rot. Bonds4

About 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone

2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone (PubChem CID 8549007) has the molecular formula C22H25FN2O3 and a molecular weight of 384.45 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
PubChem CID8549007
Molecular FormulaC22H25FN2O3
Molecular Weight384.45 g/mol
Exact Mass384.18
IUPAC Name2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
SMILESCC1(C)Cc2cccc(OCC(=O)N3CCN(c4ccccc4F)CC3)c2O1
InChIInChI=1S/C22H25FN2O3/c1-22(2)14-16-6-5-9-19(21(16)28-22)27-15-20(26)25-12-10-24(11-13-25)18-8-4-3-7-17(18)23/h3-9H,10-15H2,1-2H3
InChIKeyWEJIJOIJNPBTRF-UHFFFAOYSA-N
XLogP3.27
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone (CID 8549007) is 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone is CC1(C)Cc2cccc(OCC(=O)N3CCN(c4ccccc4F)CC3)c2O1.
What is the InChIKey of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
The InChIKey is WEJIJOIJNPBTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O3/c1-22(2)14-16-6-5-9-19(21(16)28-22)27-15-20(26)25-12-10-24(11-13-25)18-8-4-3-7-17(18)23/h3-9H,10-15H2,1-2H3.
What are the key properties of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone has a molecular weight of 384.45 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 8549007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).