[2-bromo-6-ethoxy-4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate

C27H21BrINO5 — CID 19672048

About [2-bromo-6-ethoxy-4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate

[2-bromo-6-ethoxy-4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate (PubChem CID 19672048) has the molecular formula C27H21BrINO5 and a molecular weight of 646.28 g/mol. Its IUPAC name is [2-bromo-6-ethoxy-4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate.

Molecular Properties

• Compound Name: [2-bromo-6-ethoxy-4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate
• PubChem CID: 19672048
• Molecular Formula: C27H21BrINO5
• Molecular Weight: 646.28 g/mol
• Exact Mass: 644.96
• IUPAC Name: [2-bromo-6-ethoxy-4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate
• SMILES: CCOc1cc(/C=C2\N=C(c3ccc(I)c(C)c3)OC2=O)cc(Br)c1OC(=O)c1ccccc1C
• InChI: InChI=1S/C27H21BrINO5/c1-4-33-23-14-17(12-20(28)24(23)34-26(31)19-8-6-5-7-15(19)2)13-22-27(32)35-25(30-22)18-9-10-21(29)16(3)11-18/h5-14H,4H2,1-3H3/b22-13-
• InChIKey: HRRBJGIVCFPRFA-XKZIYDEJSA-N
• XLogP: 6.63
• TPSA: 74.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.28
LogP ≤ 5	6.63
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-bromo-6-ethoxy-4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate?

The IUPAC name of [2-bromo-6-ethoxy-4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate (CID 19672048) is [2-bromo-6-ethoxy-4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate.

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

The canonical SMILES for [2-bromo-6-ethoxy-4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate is CCOc1cc(/C=C2\N=C(c3ccc(I)c(C)c3)OC2=O)cc(Br)c1OC(=O)c1ccccc1C.

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

The InChIKey is HRRBJGIVCFPRFA-XKZIYDEJSA-N. The full InChI is InChI=1S/C27H21BrINO5/c1-4-33-23-14-17(12-20(28)24(23)34-26(31)19-8-6-5-7-15(19)2)13-22-27(32)35-25(30-22)18-9-10-21(29)16(3)11-18/h5-14H,4H2,1-3H3/b22-13-.

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

[2-bromo-6-ethoxy-4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate has a molecular weight of 646.28 g/mol, XLogP of 6.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-bromo-6-ethoxy-4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate is sourced from PubChem (CID 19672048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).