[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate

C23H23N3O7 — CID 45355885

IUPAC[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(-c2noc(COC(=O)C3CC(=O)N(c4ccccc4OC)C3)n2)c(OC)c1
InChIInChI=1S/C23H23N3O7/c1-29-15-8-9-16(19(11-15)31-3)22-24-20(33-25-22)13-32-23(28)14-10-21(27)26(12-14)17-6-4-5-7-18(17)30-2/h4-9,11,14H,10,12-13H2,1-3H3
InChIKeyOOGBNUOZSZDBIM-UHFFFAOYSA-N
MW453.45 g/mol
LogP2.86
Rot. Bonds8

About [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate

[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 45355885) has the molecular formula C23H23N3O7 and a molecular weight of 453.45 g/mol. Its IUPAC name is [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID45355885
Molecular FormulaC23H23N3O7
Molecular Weight453.45 g/mol
Exact Mass453.15
IUPAC Name[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(-c2noc(COC(=O)C3CC(=O)N(c4ccccc4OC)C3)n2)c(OC)c1
InChIInChI=1S/C23H23N3O7/c1-29-15-8-9-16(19(11-15)31-3)22-24-20(33-25-22)13-32-23(28)14-10-21(27)26(12-14)17-6-4-5-7-18(17)30-2/h4-9,11,14H,10,12-13H2,1-3H3
InChIKeyOOGBNUOZSZDBIM-UHFFFAOYSA-N
XLogP2.86
TPSA113.22 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55476521
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl cyclohexanecarboxylate
CID 9416190
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 55391400
benzyl (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7545638
(4-methoxyphenyl) (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057175
[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 8602883
[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3R)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 8602882
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chlorobenzoate
CID 9412608
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7544042
ethyl (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075916
(5-phenyl-1,3-oxazol-2-yl)methyl (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7545530
(4-methylphenyl)methyl (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7543997

Frequently Asked Questions

What is the IUPAC name of [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (CID 45355885) is [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is COc1ccc(-c2noc(COC(=O)C3CC(=O)N(c4ccccc4OC)C3)n2)c(OC)c1.
What is the InChIKey of [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is OOGBNUOZSZDBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O7/c1-29-15-8-9-16(19(11-15)31-3)22-24-20(33-25-22)13-32-23(28)14-10-21(27)26(12-14)17-6-4-5-7-18(17)30-2/h4-9,11,14H,10,12-13H2,1-3H3.
What are the key properties of [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 453.45 g/mol, XLogP of 2.86, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 45355885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).