[4-[(Z)-[2-(3-bromo-4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate

C19H12BrI2NO5 — CID 19671111

About [4-[(Z)-[2-(3-bromo-4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate

[4-[(Z)-[2-(3-bromo-4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate (PubChem CID 19671111) has the molecular formula C19H12BrI2NO5 and a molecular weight of 668.02 g/mol. Its IUPAC name is [4-[(Z)-[2-(3-bromo-4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate.

Molecular Properties

• Compound Name: [4-[(Z)-[2-(3-bromo-4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate
• PubChem CID: 19671111
• Molecular Formula: C19H12BrI2NO5
• Molecular Weight: 668.02 g/mol
• Exact Mass: 666.80
• IUPAC Name: [4-[(Z)-[2-(3-bromo-4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate
• SMILES: COc1cc(/C=C2\N=C(c3ccc(I)c(Br)c3)OC2=O)cc(I)c1OC(C)=O
• InChI: InChI=1S/C19H12BrI2NO5/c1-9(24)27-17-14(22)5-10(7-16(17)26-2)6-15-19(25)28-18(23-15)11-3-4-13(21)12(20)8-11/h3-8H,1-2H3/b15-6-
• InChIKey: FNCQOSKQRJILRY-UUASQNMZSA-N
• XLogP: 4.94
• TPSA: 74.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	668.02
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[2-(3-bromo-4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate?

The IUPAC name of [4-[(Z)-[2-(3-bromo-4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate (CID 19671111) is [4-[(Z)-[2-(3-bromo-4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate.

What is the SMILES notation for [4-[(Z)-[2-(3-bromo-4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate?

The canonical SMILES for [4-[(Z)-[2-(3-bromo-4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate is COc1cc(/C=C2\N=C(c3ccc(I)c(Br)c3)OC2=O)cc(I)c1OC(C)=O.

What is the InChIKey of [4-[(Z)-[2-(3-bromo-4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate?

The InChIKey is FNCQOSKQRJILRY-UUASQNMZSA-N. The full InChI is InChI=1S/C19H12BrI2NO5/c1-9(24)27-17-14(22)5-10(7-16(17)26-2)6-15-19(25)28-18(23-15)11-3-4-13(21)12(20)8-11/h3-8H,1-2H3/b15-6-.

What are the key properties of [4-[(Z)-[2-(3-bromo-4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate?

[4-[(Z)-[2-(3-bromo-4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate has a molecular weight of 668.02 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-[2-(3-bromo-4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate is sourced from PubChem (CID 19671111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).