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

C21H17N3O6 — CID 83283889

IUPACmethyl 2-[[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]methyl]-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1coc(COc2ccc(-c3noc(-c4cccc(OC)c4)n3)cc2)n1
InChIInChI=1S/C21H17N3O6/c1-26-16-5-3-4-14(10-16)20-23-19(24-30-20)13-6-8-15(9-7-13)28-12-18-22-17(11-29-18)21(25)27-2/h3-11H,12H2,1-2H3
InChIKeyLIDABJJAFQKUJS-UHFFFAOYSA-N
MW407.38 g/mol
LogP3.77
Rot. Bonds7

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

methyl 2-[[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]methyl]-1,3-oxazole-4-carboxylate (PubChem CID 83283889) has the molecular formula C21H17N3O6 and a molecular weight of 407.38 g/mol. Its IUPAC name is methyl 2-[[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]methyl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]methyl]-1,3-oxazole-4-carboxylate
PubChem CID83283889
Molecular FormulaC21H17N3O6
Molecular Weight407.38 g/mol
Exact Mass407.11
IUPAC Namemethyl 2-[[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]methyl]-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1coc(COc2ccc(-c3noc(-c4cccc(OC)c4)n3)cc2)n1
InChIInChI=1S/C21H17N3O6/c1-26-16-5-3-4-14(10-16)20-23-19(24-30-20)13-6-8-15(9-7-13)28-12-18-22-17(11-29-18)21(25)27-2/h3-11H,12H2,1-2H3
InChIKeyLIDABJJAFQKUJS-UHFFFAOYSA-N
XLogP3.77
TPSA109.71 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]methyl]-1,3-oxazole-4-carboxylate with MolForge

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Related Compounds

2-[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]-1-phenylethanone
CID 83284781
methyl 4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzoate
CID 6461496
N-[4-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]acetamide
CID 17427274
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 44621438
3-(4-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)-1,2,4-oxadiazole
CID 8779241
3-(4-fluorophenyl)-5-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 6459125
N-(4-methoxyphenyl)-2-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)phenoxy]acetamide
CID 46266503
N-(3-methoxyphenyl)-2-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]acetamide
CID 46266536
methyl 4-[5-(3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]benzoate
CID 75456998
N-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-2,2-dimethylpropanamide
CID 20896103
1-[3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]ethanone
CID 112787991
3,5-dimethoxy-N-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide
CID 46266946

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]methyl]-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 2-[[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]methyl]-1,3-oxazole-4-carboxylate (CID 83283889) is methyl 2-[[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]methyl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]methyl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-[[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]methyl]-1,3-oxazole-4-carboxylate is COC(=O)c1coc(COc2ccc(-c3noc(-c4cccc(OC)c4)n3)cc2)n1.
What is the InChIKey of methyl 2-[[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]methyl]-1,3-oxazole-4-carboxylate?
The InChIKey is LIDABJJAFQKUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O6/c1-26-16-5-3-4-14(10-16)20-23-19(24-30-20)13-6-8-15(9-7-13)28-12-18-22-17(11-29-18)21(25)27-2/h3-11H,12H2,1-2H3.
What are the key properties of methyl 2-[[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]methyl]-1,3-oxazole-4-carboxylate?
methyl 2-[[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]methyl]-1,3-oxazole-4-carboxylate has a molecular weight of 407.38 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]methyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 83283889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).