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

C24H14BrCl2I2NO4 — CID 19671497

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

(4Z)-2-(3-bromo-4-iodophenyl)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 19671497) has the molecular formula C24H14BrCl2I2NO4 and a molecular weight of 785.00 g/mol. Its IUPAC name is (4Z)-2-(3-bromo-4-iodophenyl)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-2-(3-bromo-4-iodophenyl)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one
• PubChem CID: 19671497
• Molecular Formula: C24H14BrCl2I2NO4
• Molecular Weight: 785.00 g/mol
• Exact Mass: 782.76
• IUPAC Name: (4Z)-2-(3-bromo-4-iodophenyl)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one
• SMILES: COc1cc(/C=C2\N=C(c3ccc(I)c(Br)c3)OC2=O)cc(I)c1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C24H14BrCl2I2NO4/c1-32-21-9-13(7-19(29)22(21)33-11-12-2-4-16(26)17(27)6-12)8-20-24(31)34-23(30-20)14-3-5-18(28)15(25)10-14/h2-10H,11H2,1H3/b20-8-
• InChIKey: JWXUKLCMUOICCZ-ZBKNUEDVSA-N
• XLogP: 7.90
• TPSA: 57.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.00
LogP ≤ 5	7.90
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-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one?

The IUPAC name of (4Z)-2-(3-bromo-4-iodophenyl)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one (CID 19671497) is (4Z)-2-(3-bromo-4-iodophenyl)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-2-(3-bromo-4-iodophenyl)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one is COc1cc(/C=C2\N=C(c3ccc(I)c(Br)c3)OC2=O)cc(I)c1OCc1ccc(Cl)c(Cl)c1.

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

The InChIKey is JWXUKLCMUOICCZ-ZBKNUEDVSA-N. The full InChI is InChI=1S/C24H14BrCl2I2NO4/c1-32-21-9-13(7-19(29)22(21)33-11-12-2-4-16(26)17(27)6-12)8-20-24(31)34-23(30-20)14-3-5-18(28)15(25)10-14/h2-10H,11H2,1H3/b20-8-.

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

(4Z)-2-(3-bromo-4-iodophenyl)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one has a molecular weight of 785.00 g/mol, XLogP of 7.90, 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-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 19671497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).