[2-[C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl] 3-[3-(trifluoromethyl)phenyl]but-2-enoate

C22H19F3N2O5 — CID 72608905

IUPAC[2-[C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl] 3-[3-(trifluoromethyl)phenyl]but-2-enoate
SMILESCON=C(C1=NOCCO1)c1ccccc1OC(=O)C=C(C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H19F3N2O5/c1-14(15-6-5-7-16(13-15)22(23,24)25)12-19(28)32-18-9-4-3-8-17(18)20(26-29-2)21-27-31-11-10-30-21/h3-9,12-13H,10-11H2,1-2H3
InChIKeyNECPIXXCCGRKKO-UHFFFAOYSA-N
MW448.40 g/mol
LogP4.43
Rot. Bonds6

About [2-[C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl] 3-[3-(trifluoromethyl)phenyl]but-2-enoate

[2-[C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl] 3-[3-(trifluoromethyl)phenyl]but-2-enoate (PubChem CID 72608905) has the molecular formula C22H19F3N2O5 and a molecular weight of 448.40 g/mol. Its IUPAC name is [2-[C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl] 3-[3-(trifluoromethyl)phenyl]but-2-enoate.

Molecular Properties

Compound Name[2-[C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl] 3-[3-(trifluoromethyl)phenyl]but-2-enoate
PubChem CID72608905
Molecular FormulaC22H19F3N2O5
Molecular Weight448.40 g/mol
Exact Mass448.12
IUPAC Name[2-[C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl] 3-[3-(trifluoromethyl)phenyl]but-2-enoate
SMILESCON=C(C1=NOCCO1)c1ccccc1OC(=O)C=C(C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H19F3N2O5/c1-14(15-6-5-7-16(13-15)22(23,24)25)12-19(28)32-18-9-4-3-8-17(18)20(26-29-2)21-27-31-11-10-30-21/h3-9,12-13H,10-11H2,1-2H3
InChIKeyNECPIXXCCGRKKO-UHFFFAOYSA-N
XLogP4.43
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.40
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[(E)-[2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methylideneamino]-1-[3-(trifluoromethyl)phenyl]ethanimine
CID 22091285
N-[[2-[C-(4,5-dihydro-1,2-oxazol-3-yl)-N-methoxycarbonimidoyl]phenyl]methylideneamino]-1-[4-(trifluoromethyl)phenyl]ethanimine
CID 139785194
1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxy-1-[2-(4-phenylmethoxypyrimidin-2-yl)oxyphenyl]methanimine
CID 72607694
2-[C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenol;N-methoxy-1-benzofuran-3-imine
CID 158045986
N-[[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-(5,6-dihydro-1,4,2-dioxazin-3-yl)methylidene]formamide
CID 149338900
[2-[(E)-N-ethoxy-C-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxycarbonimidoyl]phenyl] acetate
CID 172973317
(1E)-1-methoxyimino-1-[2-[(E)-1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]propan-2-one
CID 59868630
[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl] (2E)-2-methoxyiminopropanoate
CID 142779229
(2E)-2-methoxyimino-2-[3-methyl-2-[[(Z)-[2-oxo-1-[3-(trifluoromethyl)phenyl]propylidene]amino]oxymethyl]phenyl]acetaldehyde
CID 157024229
1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxyethanimine
CID 72509688
(1Z)-1-[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-6-methylphenyl]methoxyimino]-1-[3-(trifluoromethyl)phenyl]propan-2-one;N-methylformamide
CID 157024450
[2-[(E)-N-methoxy-C-methylcarbonimidoyl]-4-(trifluoromethyl)phenyl] acetate
CID 135053685

Frequently Asked Questions

What is the IUPAC name of [2-[C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl] 3-[3-(trifluoromethyl)phenyl]but-2-enoate?
The IUPAC name of [2-[C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl] 3-[3-(trifluoromethyl)phenyl]but-2-enoate (CID 72608905) is [2-[C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl] 3-[3-(trifluoromethyl)phenyl]but-2-enoate.
What is the SMILES notation for [2-[C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl] 3-[3-(trifluoromethyl)phenyl]but-2-enoate?
The canonical SMILES for [2-[C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl] 3-[3-(trifluoromethyl)phenyl]but-2-enoate is CON=C(C1=NOCCO1)c1ccccc1OC(=O)C=C(C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [2-[C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl] 3-[3-(trifluoromethyl)phenyl]but-2-enoate?
The InChIKey is NECPIXXCCGRKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O5/c1-14(15-6-5-7-16(13-15)22(23,24)25)12-19(28)32-18-9-4-3-8-17(18)20(26-29-2)21-27-31-11-10-30-21/h3-9,12-13H,10-11H2,1-2H3.
What are the key properties of [2-[C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl] 3-[3-(trifluoromethyl)phenyl]but-2-enoate?
[2-[C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl] 3-[3-(trifluoromethyl)phenyl]but-2-enoate has a molecular weight of 448.40 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl] 3-[3-(trifluoromethyl)phenyl]but-2-enoate is sourced from PubChem (CID 72608905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).