ethyl (2Z)-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-2-[3-(1-phenylethenyl)phenyl]acetate

C36H32N2O5 — CID 22344588

About ethyl (2Z)-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-2-[3-(1-phenylethenyl)phenyl]acetate

ethyl (2Z)-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-2-[3-(1-phenylethenyl)phenyl]acetate (PubChem CID 22344588) has the molecular formula C36H32N2O5 and a molecular weight of 572.66 g/mol. Its IUPAC name is ethyl (2Z)-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-2-[3-(1-phenylethenyl)phenyl]acetate.

Molecular Properties

• Compound Name: ethyl (2Z)-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-2-[3-(1-phenylethenyl)phenyl]acetate
• PubChem CID: 22344588
• Molecular Formula: C36H32N2O5
• Molecular Weight: 572.66 g/mol
• Exact Mass: 572.23
• IUPAC Name: ethyl (2Z)-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-2-[3-(1-phenylethenyl)phenyl]acetate
• SMILES: C=C(c1ccccc1)c1cccc(/C(=N/OCc2ccc(OCc3nc(-c4ccccc4)oc3C)cc2)C(=O)OCC)c1
• InChI: InChI=1S/C36H32N2O5/c1-4-40-36(39)34(31-17-11-16-30(22-31)25(2)28-12-7-5-8-13-28)38-42-23-27-18-20-32(21-19-27)41-24-33-26(3)43-35(37-33)29-14-9-6-10-15-29/h5-22H,2,4,23-24H2,1,3H3/b38-34-
• InChIKey: TVDUZUVJVUTFEJ-RXJYLVDRSA-N
• XLogP: 7.77
• TPSA: 83.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.66
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-2-[3-(1-phenylethenyl)phenyl]acetate?

The IUPAC name of ethyl (2Z)-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-2-[3-(1-phenylethenyl)phenyl]acetate (CID 22344588) is ethyl (2Z)-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-2-[3-(1-phenylethenyl)phenyl]acetate.

What is the SMILES notation for ethyl (2Z)-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-2-[3-(1-phenylethenyl)phenyl]acetate?

The canonical SMILES for ethyl (2Z)-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-2-[3-(1-phenylethenyl)phenyl]acetate is C=C(c1ccccc1)c1cccc(/C(=N/OCc2ccc(OCc3nc(-c4ccccc4)oc3C)cc2)C(=O)OCC)c1.

What is the InChIKey of ethyl (2Z)-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-2-[3-(1-phenylethenyl)phenyl]acetate?

The InChIKey is TVDUZUVJVUTFEJ-RXJYLVDRSA-N. The full InChI is InChI=1S/C36H32N2O5/c1-4-40-36(39)34(31-17-11-16-30(22-31)25(2)28-12-7-5-8-13-28)38-42-23-27-18-20-32(21-19-27)41-24-33-26(3)43-35(37-33)29-14-9-6-10-15-29/h5-22H,2,4,23-24H2,1,3H3/b38-34-.

What are the key properties of ethyl (2Z)-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-2-[3-(1-phenylethenyl)phenyl]acetate?

ethyl (2Z)-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-2-[3-(1-phenylethenyl)phenyl]acetate has a molecular weight of 572.66 g/mol, XLogP of 7.77, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-2-[3-(1-phenylethenyl)phenyl]acetate is sourced from PubChem (CID 22344588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).