(4Z)-2-(2-bromophenyl)-4-[[3,5-diiodo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one

C20H14BrI2NO3 — CID 19669435

About (4Z)-2-(2-bromophenyl)-4-[[3,5-diiodo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one

(4Z)-2-(2-bromophenyl)-4-[[3,5-diiodo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 19669435) has the molecular formula C20H14BrI2NO3 and a molecular weight of 650.05 g/mol. Its IUPAC name is (4Z)-2-(2-bromophenyl)-4-[[3,5-diiodo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-2-(2-bromophenyl)-4-[[3,5-diiodo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one
• PubChem CID: 19669435
• Molecular Formula: C20H14BrI2NO3
• Molecular Weight: 650.05 g/mol
• Exact Mass: 648.82
• IUPAC Name: (4Z)-2-(2-bromophenyl)-4-[[3,5-diiodo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one
• SMILES: C=C(C)COc1c(I)cc(/C=C2\N=C(c3ccccc3Br)OC2=O)cc1I
• InChI: InChI=1S/C20H14BrI2NO3/c1-11(2)10-26-18-15(22)7-12(8-16(18)23)9-17-20(25)27-19(24-17)13-5-3-4-6-14(13)21/h3-9H,1,10H2,2H3/b17-9-
• InChIKey: QIFHYHSJCFKJSP-MFOYZWKCSA-N
• XLogP: 5.96
• TPSA: 47.89 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.05
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(2-bromophenyl)-4-[[3,5-diiodo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one?

The IUPAC name of (4Z)-2-(2-bromophenyl)-4-[[3,5-diiodo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one (CID 19669435) is (4Z)-2-(2-bromophenyl)-4-[[3,5-diiodo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one.

What is the SMILES notation for (4Z)-2-(2-bromophenyl)-4-[[3,5-diiodo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one?

The canonical SMILES for (4Z)-2-(2-bromophenyl)-4-[[3,5-diiodo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one is C=C(C)COc1c(I)cc(/C=C2\N=C(c3ccccc3Br)OC2=O)cc1I.

What is the InChIKey of (4Z)-2-(2-bromophenyl)-4-[[3,5-diiodo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one?

The InChIKey is QIFHYHSJCFKJSP-MFOYZWKCSA-N. The full InChI is InChI=1S/C20H14BrI2NO3/c1-11(2)10-26-18-15(22)7-12(8-16(18)23)9-17-20(25)27-19(24-17)13-5-3-4-6-14(13)21/h3-9H,1,10H2,2H3/b17-9-.

What are the key properties of (4Z)-2-(2-bromophenyl)-4-[[3,5-diiodo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one?

(4Z)-2-(2-bromophenyl)-4-[[3,5-diiodo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one has a molecular weight of 650.05 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-2-(2-bromophenyl)-4-[[3,5-diiodo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 19669435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).