(4Z)-4-[(2-butoxyphenyl)methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one

C21H20INO3 — CID 19671930

About (4Z)-4-[(2-butoxyphenyl)methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one

(4Z)-4-[(2-butoxyphenyl)methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one (PubChem CID 19671930) has the molecular formula C21H20INO3 and a molecular weight of 461.30 g/mol. Its IUPAC name is (4Z)-4-[(2-butoxyphenyl)methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[(2-butoxyphenyl)methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one
• PubChem CID: 19671930
• Molecular Formula: C21H20INO3
• Molecular Weight: 461.30 g/mol
• Exact Mass: 461.05
• IUPAC Name: (4Z)-4-[(2-butoxyphenyl)methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one
• SMILES: CCCCOc1ccccc1/C=C1\N=C(c2ccc(I)c(C)c2)OC1=O
• InChI: InChI=1S/C21H20INO3/c1-3-4-11-25-19-8-6-5-7-15(19)13-18-21(24)26-20(23-18)16-9-10-17(22)14(2)12-16/h5-10,12-13H,3-4,11H2,1-2H3/b18-13-
• InChIKey: NNJQZUSEHDTVNS-AQTBWJFISA-N
• XLogP: 5.12
• TPSA: 47.89 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.30
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(2-butoxyphenyl)methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[(2-butoxyphenyl)methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one (CID 19671930) is (4Z)-4-[(2-butoxyphenyl)methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one.

What is the SMILES notation for (4Z)-4-[(2-butoxyphenyl)methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one?

The canonical SMILES for (4Z)-4-[(2-butoxyphenyl)methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one is CCCCOc1ccccc1/C=C1\N=C(c2ccc(I)c(C)c2)OC1=O.

What is the InChIKey of (4Z)-4-[(2-butoxyphenyl)methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one?

The InChIKey is NNJQZUSEHDTVNS-AQTBWJFISA-N. The full InChI is InChI=1S/C21H20INO3/c1-3-4-11-25-19-8-6-5-7-15(19)13-18-21(24)26-20(23-18)16-9-10-17(22)14(2)12-16/h5-10,12-13H,3-4,11H2,1-2H3/b18-13-.

What are the key properties of (4Z)-4-[(2-butoxyphenyl)methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one?

(4Z)-4-[(2-butoxyphenyl)methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one has a molecular weight of 461.30 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(2-butoxyphenyl)methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19671930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).