methyl 2-[2-ethoxy-6-iodo-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate

C27H22INO6 — CID 19665689

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

methyl 2-[2-ethoxy-6-iodo-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate (PubChem CID 19665689) has the molecular formula C27H22INO6 and a molecular weight of 583.38 g/mol. Its IUPAC name is methyl 2-[2-ethoxy-6-iodo-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-ethoxy-6-iodo-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
• PubChem CID: 19665689
• Molecular Formula: C27H22INO6
• Molecular Weight: 583.38 g/mol
• Exact Mass: 583.05
• IUPAC Name: methyl 2-[2-ethoxy-6-iodo-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
• SMILES: CCOc1cc(/C=C2\N=C(c3ccc(-c4ccccc4)cc3)OC2=O)cc(I)c1OCC(=O)OC
• InChI: InChI=1S/C27H22INO6/c1-3-33-23-15-17(13-21(28)25(23)34-16-24(30)32-2)14-22-27(31)35-26(29-22)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h4-15H,3,16H2,1-2H3/b22-14-
• InChIKey: YBBDTNBRICUUBR-HMAPJEAMSA-N
• XLogP: 5.25
• TPSA: 83.42 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.38
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-ethoxy-6-iodo-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate?

The IUPAC name of methyl 2-[2-ethoxy-6-iodo-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate (CID 19665689) is methyl 2-[2-ethoxy-6-iodo-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate.

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

The canonical SMILES for methyl 2-[2-ethoxy-6-iodo-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate is CCOc1cc(/C=C2\N=C(c3ccc(-c4ccccc4)cc3)OC2=O)cc(I)c1OCC(=O)OC.

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

The InChIKey is YBBDTNBRICUUBR-HMAPJEAMSA-N. The full InChI is InChI=1S/C27H22INO6/c1-3-33-23-15-17(13-21(28)25(23)34-16-24(30)32-2)14-22-27(31)35-26(29-22)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h4-15H,3,16H2,1-2H3/b22-14-.

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

methyl 2-[2-ethoxy-6-iodo-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate has a molecular weight of 583.38 g/mol, XLogP of 5.25, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-ethoxy-6-iodo-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 19665689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).