[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-amino-2-oxoethoxy)benzoate

C20H19N3O7 — CID 8678802

IUPAC[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-amino-2-oxoethoxy)benzoate
SMILESCOc1ccc(-c2noc(COC(=O)c3ccc(OCC(N)=O)cc3)n2)cc1OC
InChIInChI=1S/C20H19N3O7/c1-26-15-8-5-13(9-16(15)27-2)19-22-18(30-23-19)11-29-20(25)12-3-6-14(7-4-12)28-10-17(21)24/h3-9H,10-11H2,1-2H3,(H2,21,24)
InChIKeyWYKPDJZUOXKBIC-UHFFFAOYSA-N
MW413.39 g/mol
LogP1.97
Rot. Bonds9

About [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-amino-2-oxoethoxy)benzoate

[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-amino-2-oxoethoxy)benzoate (PubChem CID 8678802) has the molecular formula C20H19N3O7 and a molecular weight of 413.39 g/mol. Its IUPAC name is [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-amino-2-oxoethoxy)benzoate.

Molecular Properties

Compound Name[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-amino-2-oxoethoxy)benzoate
PubChem CID8678802
Molecular FormulaC20H19N3O7
Molecular Weight413.39 g/mol
Exact Mass413.12
IUPAC Name[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-amino-2-oxoethoxy)benzoate
SMILESCOc1ccc(-c2noc(COC(=O)c3ccc(OCC(N)=O)cc3)n2)cc1OC
InChIInChI=1S/C20H19N3O7/c1-26-15-8-5-13(9-16(15)27-2)19-22-18(30-23-19)11-29-20(25)12-3-6-14(7-4-12)28-10-17(21)24/h3-9H,10-11H2,1-2H3,(H2,21,24)
InChIKeyWYKPDJZUOXKBIC-UHFFFAOYSA-N
XLogP1.97
TPSA136.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3,4-dimethoxybenzoate
CID 40747862
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-amino-2-oxoethoxy)benzoate
CID 8678876
2-[4-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]acetamide
CID 19328687
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methylbenzoate
CID 40745448
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(1,3-dithian-2-yl)benzoate
CID 32877640
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-ethoxy-3-methoxybenzoate
CID 16516071
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 4-ethylbenzoate
CID 46810301
2-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)phenoxy]acetamide
CID 19328743
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-bromobenzoate
CID 29170471
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxybenzoate
CID 9011220
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(dimethylamino)benzoate
CID 40738912
4-methoxy-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzoic acid
CID 67718067

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-amino-2-oxoethoxy)benzoate?
The IUPAC name of [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-amino-2-oxoethoxy)benzoate (CID 8678802) is [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-amino-2-oxoethoxy)benzoate.
What is the SMILES notation for [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-amino-2-oxoethoxy)benzoate?
The canonical SMILES for [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-amino-2-oxoethoxy)benzoate is COc1ccc(-c2noc(COC(=O)c3ccc(OCC(N)=O)cc3)n2)cc1OC.
What is the InChIKey of [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-amino-2-oxoethoxy)benzoate?
The InChIKey is WYKPDJZUOXKBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O7/c1-26-15-8-5-13(9-16(15)27-2)19-22-18(30-23-19)11-29-20(25)12-3-6-14(7-4-12)28-10-17(21)24/h3-9H,10-11H2,1-2H3,(H2,21,24).
What are the key properties of [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-amino-2-oxoethoxy)benzoate?
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-amino-2-oxoethoxy)benzoate has a molecular weight of 413.39 g/mol, XLogP of 1.97, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-amino-2-oxoethoxy)benzoate is sourced from PubChem (CID 8678802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).