1-O-methyl 2-O-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl] benzene-1,2-dicarboxylate

C21H20N2O5 — CID 56504594

IUPAC1-O-methyl 2-O-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl] benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccccc1C(=O)OCc1nc(-c2ccc(C(C)C)cc2)no1
InChIInChI=1S/C21H20N2O5/c1-13(2)14-8-10-15(11-9-14)19-22-18(28-23-19)12-27-21(25)17-7-5-4-6-16(17)20(24)26-3/h4-11,13H,12H2,1-3H3
InChIKeyGQVOSHWVVIILEF-UHFFFAOYSA-N
MW380.40 g/mol
LogP4.00
Rot. Bonds6

About 1-O-methyl 2-O-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl] benzene-1,2-dicarboxylate

1-O-methyl 2-O-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl] benzene-1,2-dicarboxylate (PubChem CID 56504594) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is 1-O-methyl 2-O-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl] benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 2-O-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl] benzene-1,2-dicarboxylate
PubChem CID56504594
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name1-O-methyl 2-O-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl] benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccccc1C(=O)OCc1nc(-c2ccc(C(C)C)cc2)no1
InChIInChI=1S/C21H20N2O5/c1-13(2)14-8-10-15(11-9-14)19-22-18(28-23-19)12-27-21(25)17-7-5-4-6-16(17)20(24)26-3/h4-11,13H,12H2,1-3H3
InChIKeyGQVOSHWVVIILEF-UHFFFAOYSA-N
XLogP4.00
TPSA91.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-O-methyl 2-O-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl] benzene-1,2-dicarboxylate with MolForge

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Related Compounds

2-O-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504722
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 9478397
methyl 2-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzoate
CID 55437661
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-methyl-2-nitrobenzoate
CID 8522473
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-hydroxybenzoate
CID 16540219
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 8566416
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methylbenzoate
CID 8512172
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1H-indazole-6-carboxylate
CID 33060656
[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(methylamino)benzoate
CID 16611330
2-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]acetic acid
CID 61313489
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate
CID 30179542
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-ethylthiadiazole-5-carboxylate
CID 55394317

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 2-O-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl] benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-methyl 2-O-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl] benzene-1,2-dicarboxylate (CID 56504594) is 1-O-methyl 2-O-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl] benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-methyl 2-O-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl] benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-methyl 2-O-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl] benzene-1,2-dicarboxylate is COC(=O)c1ccccc1C(=O)OCc1nc(-c2ccc(C(C)C)cc2)no1.
What is the InChIKey of 1-O-methyl 2-O-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl] benzene-1,2-dicarboxylate?
The InChIKey is GQVOSHWVVIILEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-13(2)14-8-10-15(11-9-14)19-22-18(28-23-19)12-27-21(25)17-7-5-4-6-16(17)20(24)26-3/h4-11,13H,12H2,1-3H3.
What are the key properties of 1-O-methyl 2-O-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl] benzene-1,2-dicarboxylate?
1-O-methyl 2-O-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl] benzene-1,2-dicarboxylate has a molecular weight of 380.40 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 2-O-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl] benzene-1,2-dicarboxylate is sourced from PubChem (CID 56504594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).