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

C24H16Br2INO4 — CID 19662960

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

(4Z)-4-[[3-bromo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-bromophenyl)-1,3-oxazol-5-one (PubChem CID 19662960) has the molecular formula C24H16Br2INO4 and a molecular weight of 669.11 g/mol. Its IUPAC name is (4Z)-4-[[3-bromo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-bromophenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[3-bromo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-bromophenyl)-1,3-oxazol-5-one
• PubChem CID: 19662960
• Molecular Formula: C24H16Br2INO4
• Molecular Weight: 669.11 g/mol
• Exact Mass: 666.85
• IUPAC Name: (4Z)-4-[[3-bromo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-bromophenyl)-1,3-oxazol-5-one
• SMILES: COc1cc(/C=C2\N=C(c3ccc(Br)cc3)OC2=O)cc(Br)c1OCc1ccccc1I
• InChI: InChI=1S/C24H16Br2INO4/c1-30-21-12-14(10-18(26)22(21)31-13-16-4-2-3-5-19(16)27)11-20-24(29)32-23(28-20)15-6-8-17(25)9-7-15/h2-12H,13H2,1H3/b20-11-
• InChIKey: AGBDETNNSGTMJD-JAIQZWGSSA-N
• XLogP: 6.75
• 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	669.11
LogP ≤ 5	6.75
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-[[3-bromo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-bromophenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[[3-bromo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-bromophenyl)-1,3-oxazol-5-one (CID 19662960) is (4Z)-4-[[3-bromo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-bromophenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[[3-bromo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-bromophenyl)-1,3-oxazol-5-one is COc1cc(/C=C2\N=C(c3ccc(Br)cc3)OC2=O)cc(Br)c1OCc1ccccc1I.

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

The InChIKey is AGBDETNNSGTMJD-JAIQZWGSSA-N. The full InChI is InChI=1S/C24H16Br2INO4/c1-30-21-12-14(10-18(26)22(21)31-13-16-4-2-3-5-19(16)27)11-20-24(29)32-23(28-20)15-6-8-17(25)9-7-15/h2-12H,13H2,1H3/b20-11-.

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

(4Z)-4-[[3-bromo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-bromophenyl)-1,3-oxazol-5-one has a molecular weight of 669.11 g/mol, XLogP of 6.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[3-bromo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-bromophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19662960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).