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

C20H15I2NO5 — CID 19671667

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

[2-iodo-4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] acetate (PubChem CID 19671667) has the molecular formula C20H15I2NO5 and a molecular weight of 603.15 g/mol. Its IUPAC name is [2-iodo-4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] acetate.

Molecular Properties

• Compound Name: [2-iodo-4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] acetate
• PubChem CID: 19671667
• Molecular Formula: C20H15I2NO5
• Molecular Weight: 603.15 g/mol
• Exact Mass: 602.90
• IUPAC Name: [2-iodo-4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] acetate
• SMILES: COc1cc(/C=C2\N=C(c3ccc(I)c(C)c3)OC2=O)cc(I)c1OC(C)=O
• InChI: InChI=1S/C20H15I2NO5/c1-10-6-13(4-5-14(10)21)19-23-16(20(25)28-19)8-12-7-15(22)18(27-11(2)24)17(9-12)26-3/h4-9H,1-3H3/b16-8-
• InChIKey: AWFHSLVXAOZQGJ-PXNMLYILSA-N
• XLogP: 4.48
• 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	603.15
LogP ≤ 5	4.48
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 [2-iodo-4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] acetate?

The IUPAC name of [2-iodo-4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] acetate (CID 19671667) is [2-iodo-4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] acetate.

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

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

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

The InChIKey is AWFHSLVXAOZQGJ-PXNMLYILSA-N. The full InChI is InChI=1S/C20H15I2NO5/c1-10-6-13(4-5-14(10)21)19-23-16(20(25)28-19)8-12-7-15(22)18(27-11(2)24)17(9-12)26-3/h4-9H,1-3H3/b16-8-.

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

[2-iodo-4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] acetate has a molecular weight of 603.15 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-iodo-4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] acetate is sourced from PubChem (CID 19671667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).