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

C25H17IN2O7 — CID 19665102

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

[2-ethoxy-6-iodo-4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate (PubChem CID 19665102) has the molecular formula C25H17IN2O7 and a molecular weight of 584.32 g/mol. Its IUPAC name is [2-ethoxy-6-iodo-4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate.

Molecular Properties

• Compound Name: [2-ethoxy-6-iodo-4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
• PubChem CID: 19665102
• Molecular Formula: C25H17IN2O7
• Molecular Weight: 584.32 g/mol
• Exact Mass: 584.01
• IUPAC Name: [2-ethoxy-6-iodo-4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
• SMILES: CCOc1cc(/C=C2\N=C(c3ccc([N+](=O)[O-])cc3)OC2=O)cc(I)c1OC(=O)c1ccccc1
• InChI: InChI=1S/C25H17IN2O7/c1-2-33-21-14-15(12-19(26)22(21)34-24(29)17-6-4-3-5-7-17)13-20-25(30)35-23(27-20)16-8-10-18(11-9-16)28(31)32/h3-14H,2H2,1H3/b20-13-
• InChIKey: YRLWAZWCCAGIML-MOSHPQCFSA-N
• XLogP: 5.16
• TPSA: 117.33 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.32
LogP ≤ 5	5.16
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-ethoxy-6-iodo-4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate?

The IUPAC name of [2-ethoxy-6-iodo-4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate (CID 19665102) is [2-ethoxy-6-iodo-4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate.

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

The canonical SMILES for [2-ethoxy-6-iodo-4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate is CCOc1cc(/C=C2\N=C(c3ccc([N+](=O)[O-])cc3)OC2=O)cc(I)c1OC(=O)c1ccccc1.

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

The InChIKey is YRLWAZWCCAGIML-MOSHPQCFSA-N. The full InChI is InChI=1S/C25H17IN2O7/c1-2-33-21-14-15(12-19(26)22(21)34-24(29)17-6-4-3-5-7-17)13-20-25(30)35-23(27-20)16-8-10-18(11-9-16)28(31)32/h3-14H,2H2,1H3/b20-13-.

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

[2-ethoxy-6-iodo-4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate has a molecular weight of 584.32 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-ethoxy-6-iodo-4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate is sourced from PubChem (CID 19665102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).