methyl 2-[2,6-dibromo-4-[(Z)-[2-(4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate

C19H12Br2INO5 — CID 19670879

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

methyl 2-[2,6-dibromo-4-[(Z)-[2-(4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate (PubChem CID 19670879) has the molecular formula C19H12Br2INO5 and a molecular weight of 621.02 g/mol. Its IUPAC name is methyl 2-[2,6-dibromo-4-[(Z)-[2-(4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[2,6-dibromo-4-[(Z)-[2-(4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
• PubChem CID: 19670879
• Molecular Formula: C19H12Br2INO5
• Molecular Weight: 621.02 g/mol
• Exact Mass: 618.81
• IUPAC Name: methyl 2-[2,6-dibromo-4-[(Z)-[2-(4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
• SMILES: COC(=O)COc1c(Br)cc(/C=C2\N=C(c3ccc(I)cc3)OC2=O)cc1Br
• InChI: InChI=1S/C19H12Br2INO5/c1-26-16(24)9-27-17-13(20)6-10(7-14(17)21)8-15-19(25)28-18(23-15)11-2-4-12(22)5-3-11/h2-8H,9H2,1H3/b15-8-
• InChIKey: DJZUQPNTYLFYOD-NVNXTCNLSA-N
• XLogP: 4.71
• TPSA: 74.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.02
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-dibromo-4-[(Z)-[2-(4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate?

The IUPAC name of methyl 2-[2,6-dibromo-4-[(Z)-[2-(4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate (CID 19670879) is methyl 2-[2,6-dibromo-4-[(Z)-[2-(4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate.

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

The canonical SMILES for methyl 2-[2,6-dibromo-4-[(Z)-[2-(4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate is COC(=O)COc1c(Br)cc(/C=C2\N=C(c3ccc(I)cc3)OC2=O)cc1Br.

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

The InChIKey is DJZUQPNTYLFYOD-NVNXTCNLSA-N. The full InChI is InChI=1S/C19H12Br2INO5/c1-26-16(24)9-27-17-13(20)6-10(7-14(17)21)8-15-19(25)28-18(23-15)11-2-4-12(22)5-3-11/h2-8H,9H2,1H3/b15-8-.

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

methyl 2-[2,6-dibromo-4-[(Z)-[2-(4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate has a molecular weight of 621.02 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-dibromo-4-[(Z)-[2-(4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 19670879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).