2-O-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

C20H20FN3O5 — CID 8509100

IUPAC2-O-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCc1[nH]c(C(=O)OCc2nc(-c3ccc(F)cc3)no2)c(C)c1C(=O)OC(C)C
InChIInChI=1S/C20H20FN3O5/c1-10(2)28-19(25)16-11(3)17(22-12(16)4)20(26)27-9-15-23-18(24-29-15)13-5-7-14(21)8-6-13/h5-8,10,22H,9H2,1-4H3
InChIKeyOBSLYQANVSRWQD-UHFFFAOYSA-N
MW401.39 g/mol
LogP3.74
Rot. Bonds6

About 2-O-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

2-O-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 8509100) has the molecular formula C20H20FN3O5 and a molecular weight of 401.39 g/mol. Its IUPAC name is 2-O-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID8509100
Molecular FormulaC20H20FN3O5
Molecular Weight401.39 g/mol
Exact Mass401.14
IUPAC Name2-O-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCc1[nH]c(C(=O)OCc2nc(-c3ccc(F)cc3)no2)c(C)c1C(=O)OC(C)C
InChIInChI=1S/C20H20FN3O5/c1-10(2)28-19(25)16-11(3)17(22-12(16)4)20(26)27-9-15-23-18(24-29-15)13-5-7-14(21)8-6-13/h5-8,10,22H,9H2,1-4H3
InChIKeyOBSLYQANVSRWQD-UHFFFAOYSA-N
XLogP3.74
TPSA107.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-O-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 8509100) is 2-O-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is Cc1[nH]c(C(=O)OCc2nc(-c3ccc(F)cc3)no2)c(C)c1C(=O)OC(C)C.
What is the InChIKey of 2-O-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is OBSLYQANVSRWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O5/c1-10(2)28-19(25)16-11(3)17(22-12(16)4)20(26)27-9-15-23-18(24-29-15)13-5-7-14(21)8-6-13/h5-8,10,22H,9H2,1-4H3.
What are the key properties of 2-O-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
2-O-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 401.39 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 8509100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).