2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]ethanone

C20H22FN3O4 — CID 121017617

IUPAC2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]ethanone
SMILESCC1(C)Cc2cccc(OCC(=O)N3CCC(Oc4ncc(F)cn4)C3)c2O1
InChIInChI=1S/C20H22FN3O4/c1-20(2)8-13-4-3-5-16(18(13)28-20)26-12-17(25)24-7-6-15(11-24)27-19-22-9-14(21)10-23-19/h3-5,9-10,15H,6-8,11-12H2,1-2H3
InChIKeyIYMRVEZIHFILLP-UHFFFAOYSA-N
MW387.41 g/mol
LogP2.39
Rot. Bonds5

About 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]ethanone

2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]ethanone (PubChem CID 121017617) has the molecular formula C20H22FN3O4 and a molecular weight of 387.41 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]ethanone
PubChem CID121017617
Molecular FormulaC20H22FN3O4
Molecular Weight387.41 g/mol
Exact Mass387.16
IUPAC Name2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]ethanone
SMILESCC1(C)Cc2cccc(OCC(=O)N3CCC(Oc4ncc(F)cn4)C3)c2O1
InChIInChI=1S/C20H22FN3O4/c1-20(2)8-13-4-3-5-16(18(13)28-20)26-12-17(25)24-7-6-15(11-24)27-19-22-9-14(21)10-23-19/h3-5,9-10,15H,6-8,11-12H2,1-2H3
InChIKeyIYMRVEZIHFILLP-UHFFFAOYSA-N
XLogP2.39
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]ethanone (CID 121017617) is 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]ethanone is CC1(C)Cc2cccc(OCC(=O)N3CCC(Oc4ncc(F)cn4)C3)c2O1.
What is the InChIKey of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]ethanone?
The InChIKey is IYMRVEZIHFILLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O4/c1-20(2)8-13-4-3-5-16(18(13)28-20)26-12-17(25)24-7-6-15(11-24)27-19-22-9-14(21)10-23-19/h3-5,9-10,15H,6-8,11-12H2,1-2H3.
What are the key properties of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]ethanone?
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]ethanone has a molecular weight of 387.41 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 121017617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).