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

C22H19F6N3O5 — CID 91347958

IUPACmethyl N-[[2-[C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidate
SMILESCON=C(C1=NOCCO1)c1ccccc1CON=C(OC)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=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
InChIKeyDXFRYGMDMHJRHR-UHFFFAOYSA-N
MW519.40 g/mol
LogP4.96
Rot. Bonds7

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

methyl N-[[2-[C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidate (PubChem CID 91347958) has the molecular formula C22H19F6N3O5 and a molecular weight of 519.40 g/mol. Its IUPAC name is methyl N-[[2-[C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidate.

Molecular Properties

Compound Namemethyl N-[[2-[C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidate
PubChem CID91347958
Molecular FormulaC22H19F6N3O5
Molecular Weight519.40 g/mol
Exact Mass519.12
IUPAC Namemethyl N-[[2-[C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidate
SMILESCON=C(C1=NOCCO1)c1ccccc1CON=C(OC)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=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
InChIKeyDXFRYGMDMHJRHR-UHFFFAOYSA-N
XLogP4.96
TPSA83.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.40
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[2-[C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidate?
The IUPAC name of methyl N-[[2-[C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidate (CID 91347958) is methyl N-[[2-[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 N-[[2-[C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidate?
The canonical SMILES for methyl N-[[2-[C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidate is CON=C(C1=NOCCO1)c1ccccc1CON=C(OC)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of methyl N-[[2-[C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidate?
The InChIKey is DXFRYGMDMHJRHR-UHFFFAOYSA-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.
What are the key properties of methyl N-[[2-[C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidate?
methyl N-[[2-[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 N-[[2-[C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidate is sourced from PubChem (CID 91347958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).