[2-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate

C28H23NO8 — CID 126199405

About [2-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate

[2-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 126199405) has the molecular formula C28H23NO8 and a molecular weight of 501.49 g/mol. Its IUPAC name is [2-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

• Compound Name: [2-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
• PubChem CID: 126199405
• Molecular Formula: C28H23NO8
• Molecular Weight: 501.49 g/mol
• Exact Mass: 501.14
• IUPAC Name: [2-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
• SMILES: CCOc1ccc(C2=N/C(=C\c3ccccc3OC(=O)c3ccc4c(c3)OCO4)C(=O)O2)cc1OCC
• InChI: InChI=1S/C28H23NO8/c1-3-32-22-11-9-18(14-24(22)33-4-2)26-29-20(28(31)37-26)13-17-7-5-6-8-21(17)36-27(30)19-10-12-23-25(15-19)35-16-34-23/h5-15H,3-4,16H2,1-2H3/b20-13-
• InChIKey: DQTOFRFBELHHFO-MOSHPQCFSA-N
• XLogP: 4.78
• TPSA: 101.88 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.49
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?

The IUPAC name of [2-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate (CID 126199405) is [2-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate.

What is the SMILES notation for [2-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?

The canonical SMILES for [2-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate is CCOc1ccc(C2=N/C(=C\c3ccccc3OC(=O)c3ccc4c(c3)OCO4)C(=O)O2)cc1OCC.

What is the InChIKey of [2-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?

The InChIKey is DQTOFRFBELHHFO-MOSHPQCFSA-N. The full InChI is InChI=1S/C28H23NO8/c1-3-32-22-11-9-18(14-24(22)33-4-2)26-29-20(28(31)37-26)13-17-7-5-6-8-21(17)36-27(30)19-10-12-23-25(15-19)35-16-34-23/h5-15H,3-4,16H2,1-2H3/b20-13-.

What are the key properties of [2-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?

[2-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 501.49 g/mol, XLogP of 4.78, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 126199405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).