(4Z)-2-(3-bromo-4-iodophenyl)-4-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one

C24H15BrClFINO4 — CID 19671172

About (4Z)-2-(3-bromo-4-iodophenyl)-4-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one

(4Z)-2-(3-bromo-4-iodophenyl)-4-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 19671172) has the molecular formula C24H15BrClFINO4 and a molecular weight of 642.65 g/mol. Its IUPAC name is (4Z)-2-(3-bromo-4-iodophenyl)-4-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-2-(3-bromo-4-iodophenyl)-4-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one
• PubChem CID: 19671172
• Molecular Formula: C24H15BrClFINO4
• Molecular Weight: 642.65 g/mol
• Exact Mass: 640.89
• IUPAC Name: (4Z)-2-(3-bromo-4-iodophenyl)-4-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one
• SMILES: COc1cc(/C=C2\N=C(c3ccc(I)c(Br)c3)OC2=O)cc(Cl)c1OCc1ccc(F)cc1
• InChI: InChI=1S/C24H15BrClFINO4/c1-31-21-10-14(8-18(26)22(21)32-12-13-2-5-16(27)6-3-13)9-20-24(30)33-23(29-20)15-4-7-19(28)17(25)11-15/h2-11H,12H2,1H3/b20-9-
• InChIKey: RENYGRJNTZNCNW-UKWGHVSLSA-N
• XLogP: 6.78
• TPSA: 57.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.65
LogP ≤ 5	6.78
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-(3-bromo-4-iodophenyl)-4-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one?

The IUPAC name of (4Z)-2-(3-bromo-4-iodophenyl)-4-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one (CID 19671172) is (4Z)-2-(3-bromo-4-iodophenyl)-4-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-2-(3-bromo-4-iodophenyl)-4-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one is COc1cc(/C=C2\N=C(c3ccc(I)c(Br)c3)OC2=O)cc(Cl)c1OCc1ccc(F)cc1.

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

The InChIKey is RENYGRJNTZNCNW-UKWGHVSLSA-N. The full InChI is InChI=1S/C24H15BrClFINO4/c1-31-21-10-14(8-18(26)22(21)32-12-13-2-5-16(27)6-3-13)9-20-24(30)33-23(29-20)15-4-7-19(28)17(25)11-15/h2-11H,12H2,1H3/b20-9-.

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

(4Z)-2-(3-bromo-4-iodophenyl)-4-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one has a molecular weight of 642.65 g/mol, XLogP of 6.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-2-(3-bromo-4-iodophenyl)-4-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 19671172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).