2-[4-(4-fluorophenyl)phenoxy]-2-methyl-1-[(3R)-spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-yl]propan-1-one

C27H26FNO3 — CID 69177572

IUPAC2-[4-(4-fluorophenyl)phenoxy]-2-methyl-1-[(3R)-spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-yl]propan-1-one
SMILESCC(C)(Oc1ccc(-c2ccc(F)cc2)cc1)C(=O)N1CC[C@@]2(C1)OCc1ccccc12
InChIInChI=1S/C27H26FNO3/c1-26(2,32-23-13-9-20(10-14-23)19-7-11-22(28)12-8-19)25(30)29-16-15-27(18-29)24-6-4-3-5-21(24)17-31-27/h3-14H,15-18H2,1-2H3/t27-/m0/s1
InChIKeyHBNGXSTZYMGILK-MHZLTWQESA-N
MW431.51 g/mol
LogP5.31
Rot. Bonds4

About 2-[4-(4-fluorophenyl)phenoxy]-2-methyl-1-[(3R)-spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-yl]propan-1-one

2-[4-(4-fluorophenyl)phenoxy]-2-methyl-1-[(3R)-spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-yl]propan-1-one (PubChem CID 69177572) has the molecular formula C27H26FNO3 and a molecular weight of 431.51 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)phenoxy]-2-methyl-1-[(3R)-spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-yl]propan-1-one.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)phenoxy]-2-methyl-1-[(3R)-spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-yl]propan-1-one
PubChem CID69177572
Molecular FormulaC27H26FNO3
Molecular Weight431.51 g/mol
Exact Mass431.19
IUPAC Name2-[4-(4-fluorophenyl)phenoxy]-2-methyl-1-[(3R)-spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-yl]propan-1-one
SMILESCC(C)(Oc1ccc(-c2ccc(F)cc2)cc1)C(=O)N1CC[C@@]2(C1)OCc1ccccc12
InChIInChI=1S/C27H26FNO3/c1-26(2,32-23-13-9-20(10-14-23)19-7-11-22(28)12-8-19)25(30)29-16-15-27(18-29)24-6-4-3-5-21(24)17-31-27/h3-14H,15-18H2,1-2H3/t27-/m0/s1
InChIKeyHBNGXSTZYMGILK-MHZLTWQESA-N
XLogP5.31
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.51
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)phenoxy]-2-methyl-1-[(3R)-spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-yl]propan-1-one?
The IUPAC name of 2-[4-(4-fluorophenyl)phenoxy]-2-methyl-1-[(3R)-spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-yl]propan-1-one (CID 69177572) is 2-[4-(4-fluorophenyl)phenoxy]-2-methyl-1-[(3R)-spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-yl]propan-1-one.
What is the SMILES notation for 2-[4-(4-fluorophenyl)phenoxy]-2-methyl-1-[(3R)-spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-yl]propan-1-one?
The canonical SMILES for 2-[4-(4-fluorophenyl)phenoxy]-2-methyl-1-[(3R)-spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-yl]propan-1-one is CC(C)(Oc1ccc(-c2ccc(F)cc2)cc1)C(=O)N1CC[C@@]2(C1)OCc1ccccc12.
What is the InChIKey of 2-[4-(4-fluorophenyl)phenoxy]-2-methyl-1-[(3R)-spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-yl]propan-1-one?
The InChIKey is HBNGXSTZYMGILK-MHZLTWQESA-N. The full InChI is InChI=1S/C27H26FNO3/c1-26(2,32-23-13-9-20(10-14-23)19-7-11-22(28)12-8-19)25(30)29-16-15-27(18-29)24-6-4-3-5-21(24)17-31-27/h3-14H,15-18H2,1-2H3/t27-/m0/s1.
What are the key properties of 2-[4-(4-fluorophenyl)phenoxy]-2-methyl-1-[(3R)-spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-yl]propan-1-one?
2-[4-(4-fluorophenyl)phenoxy]-2-methyl-1-[(3R)-spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-yl]propan-1-one has a molecular weight of 431.51 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)phenoxy]-2-methyl-1-[(3R)-spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-yl]propan-1-one is sourced from PubChem (CID 69177572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).