(4Z)-4-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one

C22H21IN2O6 — CID 19667641

About (4Z)-4-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one

(4Z)-4-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 19667641) has the molecular formula C22H21IN2O6 and a molecular weight of 536.32 g/mol. Its IUPAC name is (4Z)-4-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one
• PubChem CID: 19667641
• Molecular Formula: C22H21IN2O6
• Molecular Weight: 536.32 g/mol
• Exact Mass: 536.04
• IUPAC Name: (4Z)-4-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one
• SMILES: CCOc1cc(/C=C2\N=C(c3ccc([N+](=O)[O-])c(C)c3)OC2=O)cc(I)c1OC(C)C
• InChI: InChI=1S/C22H21IN2O6/c1-5-29-19-11-14(9-16(23)20(19)30-12(2)3)10-17-22(26)31-21(24-17)15-6-7-18(25(27)28)13(4)8-15/h6-12H,5H2,1-4H3/b17-10-
• InChIKey: MFBUAOLWXPUQIF-YVLHZVERSA-N
• XLogP: 5.04
• TPSA: 100.26 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.32
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one (CID 19667641) is (4Z)-4-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one.

What is the SMILES notation for (4Z)-4-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one?

The canonical SMILES for (4Z)-4-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one is CCOc1cc(/C=C2\N=C(c3ccc([N+](=O)[O-])c(C)c3)OC2=O)cc(I)c1OC(C)C.

What is the InChIKey of (4Z)-4-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one?

The InChIKey is MFBUAOLWXPUQIF-YVLHZVERSA-N. The full InChI is InChI=1S/C22H21IN2O6/c1-5-29-19-11-14(9-16(23)20(19)30-12(2)3)10-17-22(26)31-21(24-17)15-6-7-18(25(27)28)13(4)8-15/h6-12H,5H2,1-4H3/b17-10-.

What are the key properties of (4Z)-4-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one?

(4Z)-4-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one has a molecular weight of 536.32 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19667641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).