(4Z)-2-(4-bromophenyl)-4-[[4-[(3-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1,3-oxazol-5-one

C25H18Br2INO4 — CID 19662912

About (4Z)-2-(4-bromophenyl)-4-[[4-[(3-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1,3-oxazol-5-one

(4Z)-2-(4-bromophenyl)-4-[[4-[(3-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 19662912) has the molecular formula C25H18Br2INO4 and a molecular weight of 683.13 g/mol. Its IUPAC name is (4Z)-2-(4-bromophenyl)-4-[[4-[(3-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-2-(4-bromophenyl)-4-[[4-[(3-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1,3-oxazol-5-one
• PubChem CID: 19662912
• Molecular Formula: C25H18Br2INO4
• Molecular Weight: 683.13 g/mol
• Exact Mass: 680.86
• IUPAC Name: (4Z)-2-(4-bromophenyl)-4-[[4-[(3-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1,3-oxazol-5-one
• SMILES: CCOc1cc(/C=C2\N=C(c3ccc(Br)cc3)OC2=O)cc(I)c1OCc1cccc(Br)c1
• InChI: InChI=1S/C25H18Br2INO4/c1-2-31-22-13-16(11-20(28)23(22)32-14-15-4-3-5-19(27)10-15)12-21-25(30)33-24(29-21)17-6-8-18(26)9-7-17/h3-13H,2,14H2,1H3/b21-12-
• InChIKey: OOKHPDXJASDQEX-MTJSOVHGSA-N
• XLogP: 7.14
• TPSA: 57.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.13
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(4-bromophenyl)-4-[[4-[(3-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1,3-oxazol-5-one?

The IUPAC name of (4Z)-2-(4-bromophenyl)-4-[[4-[(3-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1,3-oxazol-5-one (CID 19662912) is (4Z)-2-(4-bromophenyl)-4-[[4-[(3-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1,3-oxazol-5-one.

What is the SMILES notation for (4Z)-2-(4-bromophenyl)-4-[[4-[(3-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1,3-oxazol-5-one?

The canonical SMILES for (4Z)-2-(4-bromophenyl)-4-[[4-[(3-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1,3-oxazol-5-one is CCOc1cc(/C=C2\N=C(c3ccc(Br)cc3)OC2=O)cc(I)c1OCc1cccc(Br)c1.

What is the InChIKey of (4Z)-2-(4-bromophenyl)-4-[[4-[(3-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1,3-oxazol-5-one?

The InChIKey is OOKHPDXJASDQEX-MTJSOVHGSA-N. The full InChI is InChI=1S/C25H18Br2INO4/c1-2-31-22-13-16(11-20(28)23(22)32-14-15-4-3-5-19(27)10-15)12-21-25(30)33-24(29-21)17-6-8-18(26)9-7-17/h3-13H,2,14H2,1H3/b21-12-.

What are the key properties of (4Z)-2-(4-bromophenyl)-4-[[4-[(3-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1,3-oxazol-5-one?

(4Z)-2-(4-bromophenyl)-4-[[4-[(3-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1,3-oxazol-5-one has a molecular weight of 683.13 g/mol, XLogP of 7.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-2-(4-bromophenyl)-4-[[4-[(3-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 19662912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).