(4Z)-4-[[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one

C25H19BrINO4 — CID 19672064

About (4Z)-4-[[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one

(4Z)-4-[[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one (PubChem CID 19672064) has the molecular formula C25H19BrINO4 and a molecular weight of 604.24 g/mol. Its IUPAC name is (4Z)-4-[[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one
• PubChem CID: 19672064
• Molecular Formula: C25H19BrINO4
• Molecular Weight: 604.24 g/mol
• Exact Mass: 602.95
• IUPAC Name: (4Z)-4-[[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one
• SMILES: COc1cccc(/C=C2\N=C(c3ccc(I)c(C)c3)OC2=O)c1OCc1ccc(Br)cc1
• InChI: InChI=1S/C25H19BrINO4/c1-15-12-18(8-11-20(15)27)24-28-21(25(29)32-24)13-17-4-3-5-22(30-2)23(17)31-14-16-6-9-19(26)10-7-16/h3-13H,14H2,1-2H3/b21-13-
• InChIKey: DZQXFLUBFAVWQA-BKUYFWCQSA-N
• XLogP: 6.29
• TPSA: 57.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.24
LogP ≤ 5	6.29
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)-4-[[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one (CID 19672064) is (4Z)-4-[[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one is COc1cccc(/C=C2\N=C(c3ccc(I)c(C)c3)OC2=O)c1OCc1ccc(Br)cc1.

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

The InChIKey is DZQXFLUBFAVWQA-BKUYFWCQSA-N. The full InChI is InChI=1S/C25H19BrINO4/c1-15-12-18(8-11-20(15)27)24-28-21(25(29)32-24)13-17-4-3-5-22(30-2)23(17)31-14-16-6-9-19(26)10-7-16/h3-13H,14H2,1-2H3/b21-13-.

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

(4Z)-4-[[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one has a molecular weight of 604.24 g/mol, XLogP of 6.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19672064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).