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

C25H17BrClIN2O6 — CID 19672300

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

(4Z)-4-[[4-[(3-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 19672300) has the molecular formula C25H17BrClIN2O6 and a molecular weight of 683.68 g/mol. Its IUPAC name is (4Z)-4-[[4-[(3-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[4-[(3-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one
• PubChem CID: 19672300
• Molecular Formula: C25H17BrClIN2O6
• Molecular Weight: 683.68 g/mol
• Exact Mass: 681.90
• IUPAC Name: (4Z)-4-[[4-[(3-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one
• SMILES: CCOc1cc(/C=C2\N=C(c3cc([N+](=O)[O-])ccc3Cl)OC2=O)cc(I)c1OCc1cccc(Br)c1
• InChI: InChI=1S/C25H17BrClIN2O6/c1-2-34-22-11-15(9-20(28)23(22)35-13-14-4-3-5-16(26)8-14)10-21-25(31)36-24(29-21)18-12-17(30(32)33)6-7-19(18)27/h3-12H,2,13H2,1H3/b21-10-
• InChIKey: JRCLMTKWKVJDCD-FBHDLOMBSA-N
• XLogP: 6.94
• TPSA: 100.26 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.68
LogP ≤ 5	6.94
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-[[4-[(3-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[[4-[(3-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one (CID 19672300) is (4Z)-4-[[4-[(3-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[[4-[(3-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one is CCOc1cc(/C=C2\N=C(c3cc([N+](=O)[O-])ccc3Cl)OC2=O)cc(I)c1OCc1cccc(Br)c1.

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

The InChIKey is JRCLMTKWKVJDCD-FBHDLOMBSA-N. The full InChI is InChI=1S/C25H17BrClIN2O6/c1-2-34-22-11-15(9-20(28)23(22)35-13-14-4-3-5-16(26)8-14)10-21-25(31)36-24(29-21)18-12-17(30(32)33)6-7-19(18)27/h3-12H,2,13H2,1H3/b21-10-.

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

(4Z)-4-[[4-[(3-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one has a molecular weight of 683.68 g/mol, XLogP of 6.94, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[4-[(3-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19672300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).