methyl 3-amino-4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoate

C20H17N3O4 — CID 121414266

IUPACmethyl 3-amino-4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2noc(-c3cc4c(C)ccc(C)c4o3)n2)c(N)c1
InChIInChI=1S/C20H17N3O4/c1-10-4-5-11(2)17-14(10)9-16(26-17)19-22-18(23-27-19)13-7-6-12(8-15(13)21)20(24)25-3/h4-9H,21H2,1-3H3
InChIKeyQVLOXOMKMNHZGH-UHFFFAOYSA-N
MW363.37 g/mol
LogP4.14
Rot. Bonds3

About methyl 3-amino-4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoate

methyl 3-amino-4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoate (PubChem CID 121414266) has the molecular formula C20H17N3O4 and a molecular weight of 363.37 g/mol. Its IUPAC name is methyl 3-amino-4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoate
PubChem CID121414266
Molecular FormulaC20H17N3O4
Molecular Weight363.37 g/mol
Exact Mass363.12
IUPAC Namemethyl 3-amino-4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2noc(-c3cc4c(C)ccc(C)c4o3)n2)c(N)c1
InChIInChI=1S/C20H17N3O4/c1-10-4-5-11(2)17-14(10)9-16(26-17)19-22-18(23-27-19)13-7-6-12(8-15(13)21)20(24)25-3/h4-9H,21H2,1-3H3
InChIKeyQVLOXOMKMNHZGH-UHFFFAOYSA-N
XLogP4.14
TPSA104.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-amino-4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoate?
The IUPAC name of methyl 3-amino-4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoate (CID 121414266) is methyl 3-amino-4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoate.
What is the SMILES notation for methyl 3-amino-4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoate?
The canonical SMILES for methyl 3-amino-4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoate is COC(=O)c1ccc(-c2noc(-c3cc4c(C)ccc(C)c4o3)n2)c(N)c1.
What is the InChIKey of methyl 3-amino-4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoate?
The InChIKey is QVLOXOMKMNHZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4/c1-10-4-5-11(2)17-14(10)9-16(26-17)19-22-18(23-27-19)13-7-6-12(8-15(13)21)20(24)25-3/h4-9H,21H2,1-3H3.
What are the key properties of methyl 3-amino-4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoate?
methyl 3-amino-4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoate has a molecular weight of 363.37 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoate is sourced from PubChem (CID 121414266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).