(4Z)-4-[(4-butoxy-3-chloro-5-methoxyphenyl)methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one

C21H19ClINO4 — CID 19670826

About (4Z)-4-[(4-butoxy-3-chloro-5-methoxyphenyl)methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one

(4Z)-4-[(4-butoxy-3-chloro-5-methoxyphenyl)methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one (PubChem CID 19670826) has the molecular formula C21H19ClINO4 and a molecular weight of 511.74 g/mol. Its IUPAC name is (4Z)-4-[(4-butoxy-3-chloro-5-methoxyphenyl)methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[(4-butoxy-3-chloro-5-methoxyphenyl)methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one
• PubChem CID: 19670826
• Molecular Formula: C21H19ClINO4
• Molecular Weight: 511.74 g/mol
• Exact Mass: 511.00
• IUPAC Name: (4Z)-4-[(4-butoxy-3-chloro-5-methoxyphenyl)methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one
• SMILES: CCCCOc1c(Cl)cc(/C=C2\N=C(c3ccc(I)cc3)OC2=O)cc1OC
• InChI: InChI=1S/C21H19ClINO4/c1-3-4-9-27-19-16(22)10-13(12-18(19)26-2)11-17-21(25)28-20(24-17)14-5-7-15(23)8-6-14/h5-8,10-12H,3-4,9H2,1-2H3/b17-11-
• InChIKey: NJMQXCBWGMZAHS-BOPFTXTBSA-N
• XLogP: 5.48
• TPSA: 57.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.74
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[(4-butoxy-3-chloro-5-methoxyphenyl)methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[(4-butoxy-3-chloro-5-methoxyphenyl)methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one (CID 19670826) is (4Z)-4-[(4-butoxy-3-chloro-5-methoxyphenyl)methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one.

What is the SMILES notation for (4Z)-4-[(4-butoxy-3-chloro-5-methoxyphenyl)methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one?

The canonical SMILES for (4Z)-4-[(4-butoxy-3-chloro-5-methoxyphenyl)methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one is CCCCOc1c(Cl)cc(/C=C2\N=C(c3ccc(I)cc3)OC2=O)cc1OC.

What is the InChIKey of (4Z)-4-[(4-butoxy-3-chloro-5-methoxyphenyl)methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one?

The InChIKey is NJMQXCBWGMZAHS-BOPFTXTBSA-N. The full InChI is InChI=1S/C21H19ClINO4/c1-3-4-9-27-19-16(22)10-13(12-18(19)26-2)11-17-21(25)28-20(24-17)14-5-7-15(23)8-6-14/h5-8,10-12H,3-4,9H2,1-2H3/b17-11-.

What are the key properties of (4Z)-4-[(4-butoxy-3-chloro-5-methoxyphenyl)methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one?

(4Z)-4-[(4-butoxy-3-chloro-5-methoxyphenyl)methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one has a molecular weight of 511.74 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(4-butoxy-3-chloro-5-methoxyphenyl)methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19670826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).