2-[(E)-[(6E,10E)-16,18-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-12-ylidene]amino]oxy-N,N-diethylacetamide

C25H34N2O4 — CID 58373346

About 2-[(E)-[(6E,10E)-16,18-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-12-ylidene]amino]oxy-N,N-diethylacetamide

2-[(E)-[(6E,10E)-16,18-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-12-ylidene]amino]oxy-N,N-diethylacetamide (PubChem CID 58373346) has the molecular formula C25H34N2O4 and a molecular weight of 426.56 g/mol. Its IUPAC name is 2-[(E)-[(6E,10E)-16,18-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-12-ylidene]amino]oxy-N,N-diethylacetamide.

Molecular Properties

• Compound Name: 2-[(E)-[(6E,10E)-16,18-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-12-ylidene]amino]oxy-N,N-diethylacetamide
• PubChem CID: 58373346
• Molecular Formula: C25H34N2O4
• Molecular Weight: 426.56 g/mol
• Exact Mass: 426.25
• IUPAC Name: 2-[(E)-[(6E,10E)-16,18-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-12-ylidene]amino]oxy-N,N-diethylacetamide
• SMILES: CCN(CC)C(=O)CO/N=C1/C=C/CC/C=C/CCOC(=O)c2c(C)cc(C)cc2C1
• InChI: InChI=1S/C25H34N2O4/c1-5-27(6-2)23(28)18-31-26-22-13-11-9-7-8-10-12-14-30-25(29)24-20(4)15-19(3)16-21(24)17-22/h8,10-11,13,15-16H,5-7,9,12,14,17-18H2,1-4H3/b10-8+,13-11+,26-22-
• InChIKey: ZYJCGUFHRNLIGJ-HWIMNPQUSA-N
• XLogP: 4.54
• TPSA: 68.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.56
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[(6E,10E)-16,18-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-12-ylidene]amino]oxy-N,N-diethylacetamide?

The IUPAC name of 2-[(E)-[(6E,10E)-16,18-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-12-ylidene]amino]oxy-N,N-diethylacetamide (CID 58373346) is 2-[(E)-[(6E,10E)-16,18-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-12-ylidene]amino]oxy-N,N-diethylacetamide.

What is the SMILES notation for 2-[(E)-[(6E,10E)-16,18-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-12-ylidene]amino]oxy-N,N-diethylacetamide?

The canonical SMILES for 2-[(E)-[(6E,10E)-16,18-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-12-ylidene]amino]oxy-N,N-diethylacetamide is CCN(CC)C(=O)CO/N=C1/C=C/CC/C=C/CCOC(=O)c2c(C)cc(C)cc2C1.

What is the InChIKey of 2-[(E)-[(6E,10E)-16,18-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-12-ylidene]amino]oxy-N,N-diethylacetamide?

The InChIKey is ZYJCGUFHRNLIGJ-HWIMNPQUSA-N. The full InChI is InChI=1S/C25H34N2O4/c1-5-27(6-2)23(28)18-31-26-22-13-11-9-7-8-10-12-14-30-25(29)24-20(4)15-19(3)16-21(24)17-22/h8,10-11,13,15-16H,5-7,9,12,14,17-18H2,1-4H3/b10-8+,13-11+,26-22-.

What are the key properties of 2-[(E)-[(6E,10E)-16,18-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-12-ylidene]amino]oxy-N,N-diethylacetamide?

2-[(E)-[(6E,10E)-16,18-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-12-ylidene]amino]oxy-N,N-diethylacetamide has a molecular weight of 426.56 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-[(6E,10E)-16,18-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-12-ylidene]amino]oxy-N,N-diethylacetamide is sourced from PubChem (CID 58373346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).