(4Z)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one

C20H15ClI2N2O5 — CID 19674422

About (4Z)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one

(4Z)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 19674422) has the molecular formula C20H15ClI2N2O5 and a molecular weight of 652.61 g/mol. Its IUPAC name is (4Z)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one
• PubChem CID: 19674422
• Molecular Formula: C20H15ClI2N2O5
• Molecular Weight: 652.61 g/mol
• Exact Mass: 651.88
• IUPAC Name: (4Z)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one
• SMILES: CCC(C)Oc1c(I)cc(/C=C2\N=C(c3ccc([N+](=O)[O-])cc3Cl)OC2=O)cc1I
• InChI: InChI=1S/C20H15ClI2N2O5/c1-3-10(2)29-18-15(22)6-11(7-16(18)23)8-17-20(26)30-19(24-17)13-5-4-12(25(27)28)9-14(13)21/h4-10H,3H2,1-2H3/b17-8-
• InChIKey: QLGJUYSDUGWZLK-IUXPMGMMSA-N
• XLogP: 5.98
• TPSA: 91.03 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.61
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one (CID 19674422) is (4Z)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one.

What is the SMILES notation for (4Z)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one?

The canonical SMILES for (4Z)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one is CCC(C)Oc1c(I)cc(/C=C2\N=C(c3ccc([N+](=O)[O-])cc3Cl)OC2=O)cc1I.

What is the InChIKey of (4Z)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one?

The InChIKey is QLGJUYSDUGWZLK-IUXPMGMMSA-N. The full InChI is InChI=1S/C20H15ClI2N2O5/c1-3-10(2)29-18-15(22)6-11(7-16(18)23)8-17-20(26)30-19(24-17)13-5-4-12(25(27)28)9-14(13)21/h4-10H,3H2,1-2H3/b17-8-.

What are the key properties of (4Z)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one?

(4Z)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one has a molecular weight of 652.61 g/mol, XLogP of 5.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19674422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).