5-[(3,4-dimethoxyphenyl)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole

C21H19N3O3 — CID 4613970

IUPAC5-[(3,4-dimethoxyphenyl)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(Cc2nc(-c3ccc(-n4cccc4)cc3)no2)cc1OC
InChIInChI=1S/C21H19N3O3/c1-25-18-10-5-15(13-19(18)26-2)14-20-22-21(23-27-20)16-6-8-17(9-7-16)24-11-3-4-12-24/h3-13H,14H2,1-2H3
InChIKeyXGMVNTALRMPIGY-UHFFFAOYSA-N
MW361.40 g/mol
LogP4.14
Rot. Bonds6

About 5-[(3,4-dimethoxyphenyl)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole

5-[(3,4-dimethoxyphenyl)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole (PubChem CID 4613970) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is 5-[(3,4-dimethoxyphenyl)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(3,4-dimethoxyphenyl)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole
PubChem CID4613970
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name5-[(3,4-dimethoxyphenyl)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(Cc2nc(-c3ccc(-n4cccc4)cc3)no2)cc1OC
InChIInChI=1S/C21H19N3O3/c1-25-18-10-5-15(13-19(18)26-2)14-20-22-21(23-27-20)16-6-8-17(9-7-16)24-11-3-4-12-24/h3-13H,14H2,1-2H3
InChIKeyXGMVNTALRMPIGY-UHFFFAOYSA-N
XLogP4.14
TPSA62.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_G(4)', 'substructure': 'N/A'}

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Related Compounds

5-[(3,4-dimethoxyphenyl)methyl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 1105282
N-[4-[5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]ethanesulfonamide
CID 50823187
5-(5-benzyl-1,2,4-oxadiazol-3-yl)-2-methoxyaniline
CID 100559808
1-(3,4-dimethoxyphenyl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 9058292
3-(4-chlorophenyl)-5-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 30729741
5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole
CID 4916272
3-(4-methoxyphenyl)-5-[(4-phenylphenyl)methyl]-1,2,4-oxadiazole
CID 8895154
5-(naphthalen-1-yloxymethyl)-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole
CID 5302827
3-(3,4-dimethoxyphenyl)-5-heptyl-1,2,4-oxadiazole
CID 19658114
5-[(3-chloro-4-methoxyphenyl)methyl]-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole
CID 53035917
N-[(3,4-dimethoxyphenyl)methyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 17442023
1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-ol
CID 26518855

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethoxyphenyl)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(3,4-dimethoxyphenyl)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole (CID 4613970) is 5-[(3,4-dimethoxyphenyl)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(3,4-dimethoxyphenyl)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(3,4-dimethoxyphenyl)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole is COc1ccc(Cc2nc(-c3ccc(-n4cccc4)cc3)no2)cc1OC.
What is the InChIKey of 5-[(3,4-dimethoxyphenyl)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole?
The InChIKey is XGMVNTALRMPIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-25-18-10-5-15(13-19(18)26-2)14-20-22-21(23-27-20)16-6-8-17(9-7-16)24-11-3-4-12-24/h3-13H,14H2,1-2H3.
What are the key properties of 5-[(3,4-dimethoxyphenyl)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole?
5-[(3,4-dimethoxyphenyl)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole has a molecular weight of 361.40 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethoxyphenyl)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 4613970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).