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

C20H20FN3O6 — CID 31046973

IUPAC4-O-ethyl 2-O-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)OCc2nc(COc3ccc(F)cc3)no2)c1C
InChIInChI=1S/C20H20FN3O6/c1-4-27-19(25)17-11(2)18(22-12(17)3)20(26)29-10-16-23-15(24-30-16)9-28-14-7-5-13(21)6-8-14/h5-8,22H,4,9-10H2,1-3H3
InChIKeyZUPHOQWRASSMPT-UHFFFAOYSA-N
MW417.39 g/mol
LogP3.27
Rot. Bonds8

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

4-O-ethyl 2-O-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 31046973) has the molecular formula C20H20FN3O6 and a molecular weight of 417.39 g/mol. Its IUPAC name is 4-O-ethyl 2-O-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 2-O-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID31046973
Molecular FormulaC20H20FN3O6
Molecular Weight417.39 g/mol
Exact Mass417.13
IUPAC Name4-O-ethyl 2-O-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)OCc2nc(COc3ccc(F)cc3)no2)c1C
InChIInChI=1S/C20H20FN3O6/c1-4-27-19(25)17-11(2)18(22-12(17)3)20(26)29-10-16-23-15(24-30-16)9-28-14-7-5-13(21)6-8-14/h5-8,22H,4,9-10H2,1-3H3
InChIKeyZUPHOQWRASSMPT-UHFFFAOYSA-N
XLogP3.27
TPSA116.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-O-ethyl 2-O-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate with MolForge

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Related Compounds

[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2-ethoxybenzoate
CID 35481608
[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 4-bromobenzoate
CID 35460181
[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2,3,4-trimethoxybenzoate
CID 35481779
2-O-ethyl 4-O-[(4-methoxyphenyl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16577366
[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 35367713
ethyl 5-[4-(4-fluorophenoxy)butylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 42572307
[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2-amino-4-chlorobenzoate
CID 46544136
[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2-methyl-2-phenylpropanoate
CID 46544043
2-O-ethyl 4-O-[(2-fluorophenyl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2601268
4-O-ethyl 2-O-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7634489
4-O-ethyl 2-O-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2647416
2-O-ethyl 4-O-[(1R)-1-(4-fluorophenyl)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198339

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 2-O-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 4-O-ethyl 2-O-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 31046973) is 4-O-ethyl 2-O-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 2-O-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 2-O-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)OCc2nc(COc3ccc(F)cc3)no2)c1C.
What is the InChIKey of 4-O-ethyl 2-O-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is ZUPHOQWRASSMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O6/c1-4-27-19(25)17-11(2)18(22-12(17)3)20(26)29-10-16-23-15(24-30-16)9-28-14-7-5-13(21)6-8-14/h5-8,22H,4,9-10H2,1-3H3.
What are the key properties of 4-O-ethyl 2-O-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
4-O-ethyl 2-O-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 417.39 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 2-O-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 31046973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).