3-(2,4-dimethoxyphenyl)-5-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1,2,4-oxadiazole

C21H22N2O5 — CID 9355323

IUPAC3-(2,4-dimethoxyphenyl)-5-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1,2,4-oxadiazole
SMILESC=CCc1ccc(OCc2nc(-c3ccc(OC)cc3OC)no2)c(OC)c1
InChIInChI=1S/C21H22N2O5/c1-5-6-14-7-10-17(19(11-14)26-4)27-13-20-22-21(23-28-20)16-9-8-15(24-2)12-18(16)25-3/h5,7-12H,1,6,13H2,2-4H3
InChIKeyAWQUFUMOZXKLBY-UHFFFAOYSA-N
MW382.42 g/mol
LogP4.07
Rot. Bonds9

About 3-(2,4-dimethoxyphenyl)-5-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1,2,4-oxadiazole

3-(2,4-dimethoxyphenyl)-5-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1,2,4-oxadiazole (PubChem CID 9355323) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is 3-(2,4-dimethoxyphenyl)-5-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2,4-dimethoxyphenyl)-5-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1,2,4-oxadiazole
PubChem CID9355323
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name3-(2,4-dimethoxyphenyl)-5-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1,2,4-oxadiazole
SMILESC=CCc1ccc(OCc2nc(-c3ccc(OC)cc3OC)no2)c(OC)c1
InChIInChI=1S/C21H22N2O5/c1-5-6-14-7-10-17(19(11-14)26-4)27-13-20-22-21(23-28-20)16-9-8-15(24-2)12-18(16)25-3/h5,7-12H,1,6,13H2,2-4H3
InChIKeyAWQUFUMOZXKLBY-UHFFFAOYSA-N
XLogP4.07
TPSA75.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1,2,4-oxadiazole
CID 78817377
3-(2,4-dimethoxyphenyl)-5-[(2-ethoxyphenoxy)methyl]-1,2,4-oxadiazole
CID 9353480
5-bromo-2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzaldehyde
CID 16595328
3-(2,4-dimethoxyphenyl)-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-oxadiazole
CID 9355901
5-(4-methoxyphenyl)-3-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1,2,4-oxadiazole
CID 78878564
1,2-bis[(4-methoxyphenyl)methoxy]-4-prop-2-enylbenzene
CID 54397178
1-[5-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120855647
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3,4,5-trimethoxyphenyl)acetate
CID 16563810
5-[(4-methoxy-2-nitrophenoxy)methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 9354278
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(3,4-dimethoxybenzoyl)amino]acetate
CID 55390112
N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-ethylaniline
CID 51202885
N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxy-N-methylethanamine
CID 75526119

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxyphenyl)-5-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(2,4-dimethoxyphenyl)-5-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1,2,4-oxadiazole (CID 9355323) is 3-(2,4-dimethoxyphenyl)-5-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2,4-dimethoxyphenyl)-5-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(2,4-dimethoxyphenyl)-5-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1,2,4-oxadiazole is C=CCc1ccc(OCc2nc(-c3ccc(OC)cc3OC)no2)c(OC)c1.
What is the InChIKey of 3-(2,4-dimethoxyphenyl)-5-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1,2,4-oxadiazole?
The InChIKey is AWQUFUMOZXKLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-5-6-14-7-10-17(19(11-14)26-4)27-13-20-22-21(23-28-20)16-9-8-15(24-2)12-18(16)25-3/h5,7-12H,1,6,13H2,2-4H3.
What are the key properties of 3-(2,4-dimethoxyphenyl)-5-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1,2,4-oxadiazole?
3-(2,4-dimethoxyphenyl)-5-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1,2,4-oxadiazole has a molecular weight of 382.42 g/mol, XLogP of 4.07, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethoxyphenyl)-5-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 9355323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).