methyl 3-fluoro-4-[[4-(4-methoxydibenzofuran-1-yl)-2-oxopyrrolidin-1-yl]methyl]benzoate

C26H22FNO5 — CID 54576233

IUPACmethyl 3-fluoro-4-[[4-(4-methoxydibenzofuran-1-yl)-2-oxopyrrolidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CC(c3ccc(OC)c4oc5ccccc5c34)CC2=O)c(F)c1
InChIInChI=1S/C26H22FNO5/c1-31-22-10-9-18(24-19-5-3-4-6-21(19)33-25(22)24)17-12-23(29)28(14-17)13-16-8-7-15(11-20(16)27)26(30)32-2/h3-11,17H,12-14H2,1-2H3
InChIKeyXSOSGKOMEFEZFN-UHFFFAOYSA-N
MW447.46 g/mol
LogP5.04
Rot. Bonds5

About methyl 3-fluoro-4-[[4-(4-methoxydibenzofuran-1-yl)-2-oxopyrrolidin-1-yl]methyl]benzoate

methyl 3-fluoro-4-[[4-(4-methoxydibenzofuran-1-yl)-2-oxopyrrolidin-1-yl]methyl]benzoate (PubChem CID 54576233) has the molecular formula C26H22FNO5 and a molecular weight of 447.46 g/mol. Its IUPAC name is methyl 3-fluoro-4-[[4-(4-methoxydibenzofuran-1-yl)-2-oxopyrrolidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-4-[[4-(4-methoxydibenzofuran-1-yl)-2-oxopyrrolidin-1-yl]methyl]benzoate
PubChem CID54576233
Molecular FormulaC26H22FNO5
Molecular Weight447.46 g/mol
Exact Mass447.15
IUPAC Namemethyl 3-fluoro-4-[[4-(4-methoxydibenzofuran-1-yl)-2-oxopyrrolidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CC(c3ccc(OC)c4oc5ccccc5c34)CC2=O)c(F)c1
InChIInChI=1S/C26H22FNO5/c1-31-22-10-9-18(24-19-5-3-4-6-21(19)33-25(22)24)17-12-23(29)28(14-17)13-16-8-7-15(11-20(16)27)26(30)32-2/h3-11,17H,12-14H2,1-2H3
InChIKeyXSOSGKOMEFEZFN-UHFFFAOYSA-N
XLogP5.04
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.46
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-4-[[4-(4-methoxydibenzofuran-1-yl)-2-oxopyrrolidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-fluoro-4-[[4-(4-methoxydibenzofuran-1-yl)-2-oxopyrrolidin-1-yl]methyl]benzoate (CID 54576233) is methyl 3-fluoro-4-[[4-(4-methoxydibenzofuran-1-yl)-2-oxopyrrolidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-fluoro-4-[[4-(4-methoxydibenzofuran-1-yl)-2-oxopyrrolidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-fluoro-4-[[4-(4-methoxydibenzofuran-1-yl)-2-oxopyrrolidin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2CC(c3ccc(OC)c4oc5ccccc5c34)CC2=O)c(F)c1.
What is the InChIKey of methyl 3-fluoro-4-[[4-(4-methoxydibenzofuran-1-yl)-2-oxopyrrolidin-1-yl]methyl]benzoate?
The InChIKey is XSOSGKOMEFEZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FNO5/c1-31-22-10-9-18(24-19-5-3-4-6-21(19)33-25(22)24)17-12-23(29)28(14-17)13-16-8-7-15(11-20(16)27)26(30)32-2/h3-11,17H,12-14H2,1-2H3.
What are the key properties of methyl 3-fluoro-4-[[4-(4-methoxydibenzofuran-1-yl)-2-oxopyrrolidin-1-yl]methyl]benzoate?
methyl 3-fluoro-4-[[4-(4-methoxydibenzofuran-1-yl)-2-oxopyrrolidin-1-yl]methyl]benzoate has a molecular weight of 447.46 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-4-[[4-(4-methoxydibenzofuran-1-yl)-2-oxopyrrolidin-1-yl]methyl]benzoate is sourced from PubChem (CID 54576233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).