1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate

C20H16BrFN2O3 — CID 18231021

About 1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate

1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate (PubChem CID 18231021) has the molecular formula C20H16BrFN2O3 and a molecular weight of 431.26 g/mol. Its IUPAC name is 1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate.

Molecular Properties

• Compound Name: 1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
• PubChem CID: 18231021
• Molecular Formula: C20H16BrFN2O3
• Molecular Weight: 431.26 g/mol
• Exact Mass: 430.03
• IUPAC Name: 1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
• SMILES: Cc1cccc(-c2nnc(C(C)OC(=O)/C=C/c3cc(Br)ccc3F)o2)c1
• InChI: InChI=1S/C20H16BrFN2O3/c1-12-4-3-5-15(10-12)20-24-23-19(27-20)13(2)26-18(25)9-6-14-11-16(21)7-8-17(14)22/h3-11,13H,1-2H3/b9-6+
• InChIKey: WLCUFZMJNIEOAV-RMKNXTFCSA-N
• XLogP: 5.26
• TPSA: 65.22 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.26
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?

The IUPAC name of 1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate (CID 18231021) is 1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate.

What is the SMILES notation for 1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?

The canonical SMILES for 1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate is Cc1cccc(-c2nnc(C(C)OC(=O)/C=C/c3cc(Br)ccc3F)o2)c1.

What is the InChIKey of 1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?

The InChIKey is WLCUFZMJNIEOAV-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H16BrFN2O3/c1-12-4-3-5-15(10-12)20-24-23-19(27-20)13(2)26-18(25)9-6-14-11-16(21)7-8-17(14)22/h3-11,13H,1-2H3/b9-6+.

What are the key properties of 1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?

1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate has a molecular weight of 431.26 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 18231021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).