(4Z)-4-[(4-butoxy-3,5-diiodophenyl)methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one

C21H18I2N2O5 — CID 19673381

About (4Z)-4-[(4-butoxy-3,5-diiodophenyl)methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one

(4Z)-4-[(4-butoxy-3,5-diiodophenyl)methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 19673381) has the molecular formula C21H18I2N2O5 and a molecular weight of 632.19 g/mol. Its IUPAC name is (4Z)-4-[(4-butoxy-3,5-diiodophenyl)methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[(4-butoxy-3,5-diiodophenyl)methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one
• PubChem CID: 19673381
• Molecular Formula: C21H18I2N2O5
• Molecular Weight: 632.19 g/mol
• Exact Mass: 631.93
• IUPAC Name: (4Z)-4-[(4-butoxy-3,5-diiodophenyl)methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one
• SMILES: CCCCOc1c(I)cc(/C=C2\N=C(c3ccc(C)c([N+](=O)[O-])c3)OC2=O)cc1I
• InChI: InChI=1S/C21H18I2N2O5/c1-3-4-7-29-19-15(22)8-13(9-16(19)23)10-17-21(26)30-20(24-17)14-6-5-12(2)18(11-14)25(27)28/h5-6,8-11H,3-4,7H2,1-2H3/b17-10-
• InChIKey: YGIKIAYSOWARST-YVLHZVERSA-N
• XLogP: 5.64
• TPSA: 91.03 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.19
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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'}, {'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-butoxy-3,5-diiodophenyl)methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[(4-butoxy-3,5-diiodophenyl)methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one (CID 19673381) is (4Z)-4-[(4-butoxy-3,5-diiodophenyl)methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[(4-butoxy-3,5-diiodophenyl)methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one is CCCCOc1c(I)cc(/C=C2\N=C(c3ccc(C)c([N+](=O)[O-])c3)OC2=O)cc1I.

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

The InChIKey is YGIKIAYSOWARST-YVLHZVERSA-N. The full InChI is InChI=1S/C21H18I2N2O5/c1-3-4-7-29-19-15(22)8-13(9-16(19)23)10-17-21(26)30-20(24-17)14-6-5-12(2)18(11-14)25(27)28/h5-6,8-11H,3-4,7H2,1-2H3/b17-10-.

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

(4Z)-4-[(4-butoxy-3,5-diiodophenyl)methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one has a molecular weight of 632.19 g/mol, XLogP of 5.64, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(4-butoxy-3,5-diiodophenyl)methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19673381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).