methyl 4-[1-[2-[4-[5-(4-prop-1-en-2-ylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]hydrazinyl]ethenyl]benzoate

C28H24N4O4 — CID 89169855

About methyl 4-[1-[2-[4-[5-(4-prop-1-en-2-ylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]hydrazinyl]ethenyl]benzoate

methyl 4-[1-[2-[4-[5-(4-prop-1-en-2-ylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]hydrazinyl]ethenyl]benzoate (PubChem CID 89169855) has the molecular formula C28H24N4O4 and a molecular weight of 480.52 g/mol. Its IUPAC name is methyl 4-[1-[2-[4-[5-(4-prop-1-en-2-ylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]hydrazinyl]ethenyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[1-[2-[4-[5-(4-prop-1-en-2-ylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]hydrazinyl]ethenyl]benzoate
• PubChem CID: 89169855
• Molecular Formula: C28H24N4O4
• Molecular Weight: 480.52 g/mol
• Exact Mass: 480.18
• IUPAC Name: methyl 4-[1-[2-[4-[5-(4-prop-1-en-2-ylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]hydrazinyl]ethenyl]benzoate
• SMILES: C=C(C)c1ccc(-c2nnc(-c3ccc(C(=O)NNC(=C)c4ccc(C(=O)OC)cc4)cc3)o2)cc1
• InChI: InChI=1S/C28H24N4O4/c1-17(2)19-5-11-22(12-6-19)26-31-32-27(36-26)23-13-9-21(10-14-23)25(33)30-29-18(3)20-7-15-24(16-8-20)28(34)35-4/h5-16,29H,1,3H2,2,4H3,(H,30,33)
• InChIKey: NZJCWFYLTMRCBL-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 106.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.52
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[2-[4-[5-(4-prop-1-en-2-ylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]hydrazinyl]ethenyl]benzoate?

The IUPAC name of methyl 4-[1-[2-[4-[5-(4-prop-1-en-2-ylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]hydrazinyl]ethenyl]benzoate (CID 89169855) is methyl 4-[1-[2-[4-[5-(4-prop-1-en-2-ylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]hydrazinyl]ethenyl]benzoate.

What is the SMILES notation for methyl 4-[1-[2-[4-[5-(4-prop-1-en-2-ylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]hydrazinyl]ethenyl]benzoate?

The canonical SMILES for methyl 4-[1-[2-[4-[5-(4-prop-1-en-2-ylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]hydrazinyl]ethenyl]benzoate is C=C(C)c1ccc(-c2nnc(-c3ccc(C(=O)NNC(=C)c4ccc(C(=O)OC)cc4)cc3)o2)cc1.

What is the InChIKey of methyl 4-[1-[2-[4-[5-(4-prop-1-en-2-ylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]hydrazinyl]ethenyl]benzoate?

The InChIKey is NZJCWFYLTMRCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O4/c1-17(2)19-5-11-22(12-6-19)26-31-32-27(36-26)23-13-9-21(10-14-23)25(33)30-29-18(3)20-7-15-24(16-8-20)28(34)35-4/h5-16,29H,1,3H2,2,4H3,(H,30,33).

What are the key properties of methyl 4-[1-[2-[4-[5-(4-prop-1-en-2-ylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]hydrazinyl]ethenyl]benzoate?

methyl 4-[1-[2-[4-[5-(4-prop-1-en-2-ylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]hydrazinyl]ethenyl]benzoate has a molecular weight of 480.52 g/mol, XLogP of 5.13, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[1-[2-[4-[5-(4-prop-1-en-2-ylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]hydrazinyl]ethenyl]benzoate is sourced from PubChem (CID 89169855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).