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

C26H19IN2O7 — CID 19667191

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

[2-iodo-6-methoxy-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate (PubChem CID 19667191) has the molecular formula C26H19IN2O7 and a molecular weight of 598.35 g/mol. Its IUPAC name is [2-iodo-6-methoxy-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate.

Molecular Properties

• Compound Name: [2-iodo-6-methoxy-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate
• PubChem CID: 19667191
• Molecular Formula: C26H19IN2O7
• Molecular Weight: 598.35 g/mol
• Exact Mass: 598.02
• IUPAC Name: [2-iodo-6-methoxy-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate
• SMILES: COc1cc(/C=C2\N=C(c3cccc([N+](=O)[O-])c3C)OC2=O)cc(I)c1OC(=O)c1ccccc1C
• InChI: InChI=1S/C26H19IN2O7/c1-14-7-4-5-8-17(14)25(30)35-23-19(27)11-16(13-22(23)34-3)12-20-26(31)36-24(28-20)18-9-6-10-21(15(18)2)29(32)33/h4-13H,1-3H3/b20-12-
• InChIKey: KYGSDWZERHKUJQ-NDENLUEZSA-N
• XLogP: 5.39
• TPSA: 117.33 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.35
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-iodo-6-methoxy-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate?

The IUPAC name of [2-iodo-6-methoxy-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate (CID 19667191) is [2-iodo-6-methoxy-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate.

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

The canonical SMILES for [2-iodo-6-methoxy-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate is COc1cc(/C=C2\N=C(c3cccc([N+](=O)[O-])c3C)OC2=O)cc(I)c1OC(=O)c1ccccc1C.

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

The InChIKey is KYGSDWZERHKUJQ-NDENLUEZSA-N. The full InChI is InChI=1S/C26H19IN2O7/c1-14-7-4-5-8-17(14)25(30)35-23-19(27)11-16(13-22(23)34-3)12-20-26(31)36-24(28-20)18-9-6-10-21(15(18)2)29(32)33/h4-13H,1-3H3/b20-12-.

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

[2-iodo-6-methoxy-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate has a molecular weight of 598.35 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-iodo-6-methoxy-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate is sourced from PubChem (CID 19667191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).