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

C22H28N2O4 — CID 123630798

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

2-[(E)-[(6E)-16,18-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-12-ylidene]amino]oxy-N-methylacetamide (PubChem CID 123630798) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is 2-[(E)-[(6E)-16,18-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-12-ylidene]amino]oxy-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[(E)-[(6E)-16,18-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-12-ylidene]amino]oxy-N-methylacetamide
• PubChem CID: 123630798
• Molecular Formula: C22H28N2O4
• Molecular Weight: 384.48 g/mol
• Exact Mass: 384.20
• IUPAC Name: 2-[(E)-[(6E)-16,18-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-12-ylidene]amino]oxy-N-methylacetamide
• SMILES: CNC(=O)CO/N=C1/C=CCC/C=C/CCOC(=O)c2c(C)cc(C)cc2C1
• InChI: InChI=1S/C22H28N2O4/c1-16-12-17(2)21-18(13-16)14-19(24-28-15-20(25)23-3)10-8-6-4-5-7-9-11-27-22(21)26/h5,7-8,10,12-13H,4,6,9,11,14-15H2,1-3H3,(H,23,25)/b7-5+,10-8?,24-19-
• InChIKey: HIDCQXOJSWAQKG-CGICLCHXSA-N
• XLogP: 3.42
• TPSA: 76.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.48
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
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)-16,18-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-12-ylidene]amino]oxy-N-methylacetamide?

The IUPAC name of 2-[(E)-[(6E)-16,18-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-12-ylidene]amino]oxy-N-methylacetamide (CID 123630798) is 2-[(E)-[(6E)-16,18-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-12-ylidene]amino]oxy-N-methylacetamide.

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

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

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

The InChIKey is HIDCQXOJSWAQKG-CGICLCHXSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-16-12-17(2)21-18(13-16)14-19(24-28-15-20(25)23-3)10-8-6-4-5-7-9-11-27-22(21)26/h5,7-8,10,12-13H,4,6,9,11,14-15H2,1-3H3,(H,23,25)/b7-5+,10-8?,24-19-.

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

2-[(E)-[(6E)-16,18-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-12-ylidene]amino]oxy-N-methylacetamide has a molecular weight of 384.48 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-[(6E)-16,18-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-12-ylidene]amino]oxy-N-methylacetamide is sourced from PubChem (CID 123630798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).