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

C20H14I3NO5 — CID 19671991

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

methyl 2-[2,6-diiodo-4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate (PubChem CID 19671991) has the molecular formula C20H14I3NO5 and a molecular weight of 729.05 g/mol. Its IUPAC name is methyl 2-[2,6-diiodo-4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[2,6-diiodo-4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
• PubChem CID: 19671991
• Molecular Formula: C20H14I3NO5
• Molecular Weight: 729.05 g/mol
• Exact Mass: 728.80
• IUPAC Name: methyl 2-[2,6-diiodo-4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
• SMILES: COC(=O)COc1c(I)cc(/C=C2\N=C(c3ccc(I)c(C)c3)OC2=O)cc1I
• InChI: InChI=1S/C20H14I3NO5/c1-10-5-12(3-4-13(10)21)19-24-16(20(26)29-19)8-11-6-14(22)18(15(23)7-11)28-9-17(25)27-2/h3-8H,9H2,1-2H3/b16-8-
• InChIKey: VLOZBDUPALACEQ-PXNMLYILSA-N
• XLogP: 4.71
• TPSA: 74.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	729.05
LogP ≤ 5	4.71
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'}

Frequently Asked Questions

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

The IUPAC name of methyl 2-[2,6-diiodo-4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate (CID 19671991) is methyl 2-[2,6-diiodo-4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate.

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

The canonical SMILES for methyl 2-[2,6-diiodo-4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate is COC(=O)COc1c(I)cc(/C=C2\N=C(c3ccc(I)c(C)c3)OC2=O)cc1I.

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

The InChIKey is VLOZBDUPALACEQ-PXNMLYILSA-N. The full InChI is InChI=1S/C20H14I3NO5/c1-10-5-12(3-4-13(10)21)19-24-16(20(26)29-19)8-11-6-14(22)18(15(23)7-11)28-9-17(25)27-2/h3-8H,9H2,1-2H3/b16-8-.

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

methyl 2-[2,6-diiodo-4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate has a molecular weight of 729.05 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2,6-diiodo-4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 19671991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).