2-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-5-prop-1-en-2-ylaniline

C21H19N3O2 — CID 163880214

IUPAC2-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-5-prop-1-en-2-ylaniline
SMILESC=C(C)c1ccc(-c2noc(-c3cc4c(C)ccc(C)c4o3)n2)c(N)c1
InChIInChI=1S/C21H19N3O2/c1-11(2)14-7-8-15(17(22)9-14)20-23-21(26-24-20)18-10-16-12(3)5-6-13(4)19(16)25-18/h5-10H,1,22H2,2-4H3
InChIKeyPSNFSIKMPDJCQF-UHFFFAOYSA-N
MW345.40 g/mol
LogP5.38
Rot. Bonds3

About 2-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-5-prop-1-en-2-ylaniline

2-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-5-prop-1-en-2-ylaniline (PubChem CID 163880214) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is 2-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-5-prop-1-en-2-ylaniline.

Molecular Properties

Compound Name2-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-5-prop-1-en-2-ylaniline
PubChem CID163880214
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Name2-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-5-prop-1-en-2-ylaniline
SMILESC=C(C)c1ccc(-c2noc(-c3cc4c(C)ccc(C)c4o3)n2)c(N)c1
InChIInChI=1S/C21H19N3O2/c1-11(2)14-7-8-15(17(22)9-14)20-23-21(26-24-20)18-10-16-12(3)5-6-13(4)19(16)25-18/h5-10H,1,22H2,2-4H3
InChIKeyPSNFSIKMPDJCQF-UHFFFAOYSA-N
XLogP5.38
TPSA78.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.40
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-5-prop-1-en-2-ylaniline?
The IUPAC name of 2-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-5-prop-1-en-2-ylaniline (CID 163880214) is 2-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-5-prop-1-en-2-ylaniline.
What is the SMILES notation for 2-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-5-prop-1-en-2-ylaniline?
The canonical SMILES for 2-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-5-prop-1-en-2-ylaniline is C=C(C)c1ccc(-c2noc(-c3cc4c(C)ccc(C)c4o3)n2)c(N)c1.
What is the InChIKey of 2-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-5-prop-1-en-2-ylaniline?
The InChIKey is PSNFSIKMPDJCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2/c1-11(2)14-7-8-15(17(22)9-14)20-23-21(26-24-20)18-10-16-12(3)5-6-13(4)19(16)25-18/h5-10H,1,22H2,2-4H3.
What are the key properties of 2-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-5-prop-1-en-2-ylaniline?
2-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-5-prop-1-en-2-ylaniline has a molecular weight of 345.40 g/mol, XLogP of 5.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-5-prop-1-en-2-ylaniline is sourced from PubChem (CID 163880214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).