2-[4-[(Z)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-methylanilino]ethyl acetate

C22H20N2O6 — CID 9313335

About 2-[4-[(Z)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-methylanilino]ethyl acetate

2-[4-[(Z)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-methylanilino]ethyl acetate (PubChem CID 9313335) has the molecular formula C22H20N2O6 and a molecular weight of 408.41 g/mol. Its IUPAC name is 2-[4-[(Z)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-methylanilino]ethyl acetate.

Molecular Properties

• Compound Name: 2-[4-[(Z)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-methylanilino]ethyl acetate
• PubChem CID: 9313335
• Molecular Formula: C22H20N2O6
• Molecular Weight: 408.41 g/mol
• Exact Mass: 408.13
• IUPAC Name: 2-[4-[(Z)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-methylanilino]ethyl acetate
• SMILES: CC(=O)OCCN(C)c1ccc(/C=C2\N=C(c3ccc4c(c3)OCO4)OC2=O)cc1
• InChI: InChI=1S/C22H20N2O6/c1-14(25)27-10-9-24(2)17-6-3-15(4-7-17)11-18-22(26)30-21(23-18)16-5-8-19-20(12-16)29-13-28-19/h3-8,11-12H,9-10,13H2,1-2H3/b18-11-
• InChIKey: HFSFVSXOLHQMKC-WQRHYEAKSA-N
• XLogP: 2.76
• TPSA: 86.66 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.41
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-methylanilino]ethyl acetate?

The IUPAC name of 2-[4-[(Z)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-methylanilino]ethyl acetate (CID 9313335) is 2-[4-[(Z)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-methylanilino]ethyl acetate.

What is the SMILES notation for 2-[4-[(Z)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-methylanilino]ethyl acetate?

The canonical SMILES for 2-[4-[(Z)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-methylanilino]ethyl acetate is CC(=O)OCCN(C)c1ccc(/C=C2\N=C(c3ccc4c(c3)OCO4)OC2=O)cc1.

What is the InChIKey of 2-[4-[(Z)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-methylanilino]ethyl acetate?

The InChIKey is HFSFVSXOLHQMKC-WQRHYEAKSA-N. The full InChI is InChI=1S/C22H20N2O6/c1-14(25)27-10-9-24(2)17-6-3-15(4-7-17)11-18-22(26)30-21(23-18)16-5-8-19-20(12-16)29-13-28-19/h3-8,11-12H,9-10,13H2,1-2H3/b18-11-.

What are the key properties of 2-[4-[(Z)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-methylanilino]ethyl acetate?

2-[4-[(Z)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-methylanilino]ethyl acetate has a molecular weight of 408.41 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(Z)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-methylanilino]ethyl acetate is sourced from PubChem (CID 9313335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).