N-[4-[(4Z)-4-[[3-chloro-5-ethoxy-4-[(3-iodophenyl)methoxy]phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide

C27H22ClIN2O5 — CID 19666471

About N-[4-[(4Z)-4-[[3-chloro-5-ethoxy-4-[(3-iodophenyl)methoxy]phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide

N-[4-[(4Z)-4-[[3-chloro-5-ethoxy-4-[(3-iodophenyl)methoxy]phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide (PubChem CID 19666471) has the molecular formula C27H22ClIN2O5 and a molecular weight of 616.84 g/mol. Its IUPAC name is N-[4-[(4Z)-4-[[3-chloro-5-ethoxy-4-[(3-iodophenyl)methoxy]phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[(4Z)-4-[[3-chloro-5-ethoxy-4-[(3-iodophenyl)methoxy]phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
• PubChem CID: 19666471
• Molecular Formula: C27H22ClIN2O5
• Molecular Weight: 616.84 g/mol
• Exact Mass: 616.03
• IUPAC Name: N-[4-[(4Z)-4-[[3-chloro-5-ethoxy-4-[(3-iodophenyl)methoxy]phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
• SMILES: CCOc1cc(/C=C2\N=C(c3ccc(NC(C)=O)cc3)OC2=O)cc(Cl)c1OCc1cccc(I)c1
• InChI: InChI=1S/C27H22ClIN2O5/c1-3-34-24-14-18(12-22(28)25(24)35-15-17-5-4-6-20(29)11-17)13-23-27(33)36-26(31-23)19-7-9-21(10-8-19)30-16(2)32/h4-14H,3,15H2,1-2H3,(H,30,32)/b23-13-
• InChIKey: YFJVYSLXZUVMIX-QRVIBDJDSA-N
• XLogP: 6.23
• TPSA: 86.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.84
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 N-[4-[(4Z)-4-[[3-chloro-5-ethoxy-4-[(3-iodophenyl)methoxy]phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide?

The IUPAC name of N-[4-[(4Z)-4-[[3-chloro-5-ethoxy-4-[(3-iodophenyl)methoxy]phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide (CID 19666471) is N-[4-[(4Z)-4-[[3-chloro-5-ethoxy-4-[(3-iodophenyl)methoxy]phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide.

What is the SMILES notation for N-[4-[(4Z)-4-[[3-chloro-5-ethoxy-4-[(3-iodophenyl)methoxy]phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide?

The canonical SMILES for N-[4-[(4Z)-4-[[3-chloro-5-ethoxy-4-[(3-iodophenyl)methoxy]phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide is CCOc1cc(/C=C2\N=C(c3ccc(NC(C)=O)cc3)OC2=O)cc(Cl)c1OCc1cccc(I)c1.

What is the InChIKey of N-[4-[(4Z)-4-[[3-chloro-5-ethoxy-4-[(3-iodophenyl)methoxy]phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide?

The InChIKey is YFJVYSLXZUVMIX-QRVIBDJDSA-N. The full InChI is InChI=1S/C27H22ClIN2O5/c1-3-34-24-14-18(12-22(28)25(24)35-15-17-5-4-6-20(29)11-17)13-23-27(33)36-26(31-23)19-7-9-21(10-8-19)30-16(2)32/h4-14H,3,15H2,1-2H3,(H,30,32)/b23-13-.

What are the key properties of N-[4-[(4Z)-4-[[3-chloro-5-ethoxy-4-[(3-iodophenyl)methoxy]phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide?

N-[4-[(4Z)-4-[[3-chloro-5-ethoxy-4-[(3-iodophenyl)methoxy]phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide has a molecular weight of 616.84 g/mol, XLogP of 6.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4Z)-4-[[3-chloro-5-ethoxy-4-[(3-iodophenyl)methoxy]phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide is sourced from PubChem (CID 19666471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).