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

C25H17BrINO5 — CID 19663126

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

[4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 3-methylbenzoate (PubChem CID 19663126) has the molecular formula C25H17BrINO5 and a molecular weight of 618.22 g/mol. Its IUPAC name is [4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 3-methylbenzoate.

Molecular Properties

• Compound Name: [4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 3-methylbenzoate
• PubChem CID: 19663126
• Molecular Formula: C25H17BrINO5
• Molecular Weight: 618.22 g/mol
• Exact Mass: 616.93
• IUPAC Name: [4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 3-methylbenzoate
• SMILES: COc1cc(/C=C2\N=C(c3ccc(Br)cc3)OC2=O)cc(I)c1OC(=O)c1cccc(C)c1
• InChI: InChI=1S/C25H17BrINO5/c1-14-4-3-5-17(10-14)24(29)32-22-19(27)11-15(13-21(22)31-2)12-20-25(30)33-23(28-20)16-6-8-18(26)9-7-16/h3-13H,1-2H3/b20-12-
• InChIKey: SKBACFBFTLDJRK-NDENLUEZSA-N
• XLogP: 5.93
• TPSA: 74.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.22
LogP ≤ 5	5.93
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-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 3-methylbenzoate?

The IUPAC name of [4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 3-methylbenzoate (CID 19663126) is [4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 3-methylbenzoate.

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

The canonical SMILES for [4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 3-methylbenzoate is COc1cc(/C=C2\N=C(c3ccc(Br)cc3)OC2=O)cc(I)c1OC(=O)c1cccc(C)c1.

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

The InChIKey is SKBACFBFTLDJRK-NDENLUEZSA-N. The full InChI is InChI=1S/C25H17BrINO5/c1-14-4-3-5-17(10-14)24(29)32-22-19(27)11-15(13-21(22)31-2)12-20-25(30)33-23(28-20)16-6-8-18(26)9-7-16/h3-13H,1-2H3/b20-12-.

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

[4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 3-methylbenzoate has a molecular weight of 618.22 g/mol, XLogP of 5.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 3-methylbenzoate is sourced from PubChem (CID 19663126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).