methyl (1Z)-N-[[2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidate

C22H19F6N3O5 — CID 25023683

About methyl (1Z)-N-[[2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidate

methyl (1Z)-N-[[2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidate (PubChem CID 25023683) has the molecular formula C22H19F6N3O5 and a molecular weight of 519.40 g/mol. Its IUPAC name is methyl (1Z)-N-[[2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidate.

Molecular Properties

• Compound Name: methyl (1Z)-N-[[2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidate
• PubChem CID: 25023683
• Molecular Formula: C22H19F6N3O5
• Molecular Weight: 519.40 g/mol
• Exact Mass: 519.12
• IUPAC Name: methyl (1Z)-N-[[2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidate
• SMILES: CO/N=C(/C1=NOCCO1)c1ccccc1CO/N=C(\OC)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C22H19F6N3O5/c1-32-19(14-9-15(21(23,24)25)11-16(10-14)22(26,27)28)30-36-12-13-5-3-4-6-17(13)18(29-33-2)20-31-35-8-7-34-20/h3-6,9-11H,7-8,12H2,1-2H3/b29-18+,30-19-
• InChIKey: DXFRYGMDMHJRHR-RBMQLNKQSA-N
• XLogP: 4.96
• TPSA: 83.23 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.40
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1Z)-N-[[2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidate?

The IUPAC name of methyl (1Z)-N-[[2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidate (CID 25023683) is methyl (1Z)-N-[[2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidate.

What is the SMILES notation for methyl (1Z)-N-[[2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidate?

The canonical SMILES for methyl (1Z)-N-[[2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidate is CO/N=C(/C1=NOCCO1)c1ccccc1CO/N=C(\OC)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of methyl (1Z)-N-[[2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidate?

The InChIKey is DXFRYGMDMHJRHR-RBMQLNKQSA-N. The full InChI is InChI=1S/C22H19F6N3O5/c1-32-19(14-9-15(21(23,24)25)11-16(10-14)22(26,27)28)30-36-12-13-5-3-4-6-17(13)18(29-33-2)20-31-35-8-7-34-20/h3-6,9-11H,7-8,12H2,1-2H3/b29-18+,30-19-.

What are the key properties of methyl (1Z)-N-[[2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidate?

methyl (1Z)-N-[[2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidate has a molecular weight of 519.40 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1Z)-N-[[2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidate is sourced from PubChem (CID 25023683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).