2-[4-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyphenoxy]acetic acid

C20H20N2O7 — CID 23010360

IUPAC2-[4-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyphenoxy]acetic acid
SMILESCCOc1cc(-c2noc(-c3ccc(OC)c(OC)c3)n2)ccc1OCC(=O)O
InChIInChI=1S/C20H20N2O7/c1-4-27-17-9-12(5-8-15(17)28-11-18(23)24)19-21-20(29-22-19)13-6-7-14(25-2)16(10-13)26-3/h5-10H,4,11H2,1-3H3,(H,23,24)
InChIKeySZIYAQSRXKQAIG-UHFFFAOYSA-N
MW400.39 g/mol
LogP3.28
Rot. Bonds9

About 2-[4-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyphenoxy]acetic acid

2-[4-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyphenoxy]acetic acid (PubChem CID 23010360) has the molecular formula C20H20N2O7 and a molecular weight of 400.39 g/mol. Its IUPAC name is 2-[4-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyphenoxy]acetic acid
PubChem CID23010360
Molecular FormulaC20H20N2O7
Molecular Weight400.39 g/mol
Exact Mass400.13
IUPAC Name2-[4-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyphenoxy]acetic acid
SMILESCCOc1cc(-c2noc(-c3ccc(OC)c(OC)c3)n2)ccc1OCC(=O)O
InChIInChI=1S/C20H20N2O7/c1-4-27-17-9-12(5-8-15(17)28-11-18(23)24)19-21-20(29-22-19)13-6-7-14(25-2)16(10-13)26-3/h5-10H,4,11H2,1-3H3,(H,23,24)
InChIKeySZIYAQSRXKQAIG-UHFFFAOYSA-N
XLogP3.28
TPSA113.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyphenoxy]acetic acid
CID 23010359
2-[4-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]acetamide
CID 19328687
5-(2-bromophenyl)-3-(3-ethoxy-4-methoxyphenyl)-1,2,4-oxadiazole
CID 2979292
N-ethyl-2-[2-methoxy-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]acetamide
CID 46267236
3-(3-ethoxy-4-methoxyphenyl)-5-(furan-2-yl)-1,2,4-oxadiazole
CID 3160321
[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]methanol
CID 25110365
3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 42281999
2-[4-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-2-methoxyphenoxy]-1-(4-methylphenyl)ethanone
CID 46052889
3-(4-butoxyphenyl)-5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 2054878
ethyl 5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-3-carboxylate
CID 63379413
2-[2-methoxy-4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenoxy]-N-(4-methylphenyl)acetamide
CID 46267171
N-butyl-2-[2-methoxy-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]acetamide
CID 46267238

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyphenoxy]acetic acid?
The IUPAC name of 2-[4-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyphenoxy]acetic acid (CID 23010360) is 2-[4-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyphenoxy]acetic acid is CCOc1cc(-c2noc(-c3ccc(OC)c(OC)c3)n2)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyphenoxy]acetic acid?
The InChIKey is SZIYAQSRXKQAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O7/c1-4-27-17-9-12(5-8-15(17)28-11-18(23)24)19-21-20(29-22-19)13-6-7-14(25-2)16(10-13)26-3/h5-10H,4,11H2,1-3H3,(H,23,24).
What are the key properties of 2-[4-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyphenoxy]acetic acid?
2-[4-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyphenoxy]acetic acid has a molecular weight of 400.39 g/mol, XLogP of 3.28, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyphenoxy]acetic acid is sourced from PubChem (CID 23010360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).