methyl (2E)-2-[2-[[(Z)-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate

C20H17F6N3O4 — CID 25022795

IUPACmethyl (2E)-2-[2-[[(Z)-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate
SMILESCO/N=C(/C(=O)OC)c1ccccc1CO/N=C(\N)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H17F6N3O4/c1-31-18(30)16(28-32-2)15-6-4-3-5-11(15)10-33-29-17(27)12-7-13(19(21,22)23)9-14(8-12)20(24,25)26/h3-9H,10H2,1-2H3,(H2,27,29)/b28-16+
InChIKeyFSUDVJCZALEDMW-LQKURTRISA-N
MW477.36 g/mol
LogP4.08
Rot. Bonds7

About methyl (2E)-2-[2-[[(Z)-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate

methyl (2E)-2-[2-[[(Z)-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate (PubChem CID 25022795) has the molecular formula C20H17F6N3O4 and a molecular weight of 477.36 g/mol. Its IUPAC name is methyl (2E)-2-[2-[[(Z)-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate.

Molecular Properties

Compound Namemethyl (2E)-2-[2-[[(Z)-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate
PubChem CID25022795
Molecular FormulaC20H17F6N3O4
Molecular Weight477.36 g/mol
Exact Mass477.11
IUPAC Namemethyl (2E)-2-[2-[[(Z)-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate
SMILESCO/N=C(/C(=O)OC)c1ccccc1CO/N=C(\N)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H17F6N3O4/c1-31-18(30)16(28-32-2)15-6-4-3-5-11(15)10-33-29-17(27)12-7-13(19(21,22)23)9-14(8-12)20(24,25)26/h3-9H,10H2,1-2H3,(H2,27,29)/b28-16+
InChIKeyFSUDVJCZALEDMW-LQKURTRISA-N
XLogP4.08
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.36
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

Trifloxystrobin
CID 11664966
Methyl (2E)-(methoxyimino)(2-((((Z)-(1-(3-(trifluoromethyl)phenyl)ethylidene)amino)oxy)methyl)phenyl)acetate
CID 5493321
(2E)-2-[[2-[(E)-C-carboxy-N-methoxycarbonimidoyl]phenyl]methoxyimino]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 139594939
(2Z)-2-[[2-[(E)-C-carboxy-N-methoxycarbonimidoyl]phenyl]methoxyimino]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 162396683
(2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetic acid
CID 22899348
Methyl (2Z)-(methoxyimino)(2-((((E)-(1-(3-(trifluoromethyl)phenyl)ethylidene)amino)oxy)methyl)phenyl)acetate
CID 9578570
(2Z)-2-methoxyimino-2-[2-[[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetic acid
CID 99719160
methyl (2E)-2-methoxyimino-2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate
CID 141391089
Methyl (methoxyimino)(2-((((1-(3-(trifluoromethyl)phenyl)ethylidene)amino)oxy)methyl)phenyl)acetate
CID 213016
trifloxystrobin TP3
CID 21989277
Methyl (2Z)-(methoxyimino)(2-((((Z)-(1-(3-(trifluoromethyl)phenyl)ethylidene)amino)oxy)methyl)phenyl)acetate
CID 53627428
methyl (2E)-2-[2-[[(Z)-[[3,5-bis(trifluoromethyl)phenyl]-ethoxymethylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 25022796

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[2-[[(Z)-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate?
The IUPAC name of methyl (2E)-2-[2-[[(Z)-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate (CID 25022795) is methyl (2E)-2-[2-[[(Z)-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate.
What is the SMILES notation for methyl (2E)-2-[2-[[(Z)-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate?
The canonical SMILES for methyl (2E)-2-[2-[[(Z)-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate is CO/N=C(/C(=O)OC)c1ccccc1CO/N=C(\N)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of methyl (2E)-2-[2-[[(Z)-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate?
The InChIKey is FSUDVJCZALEDMW-LQKURTRISA-N. The full InChI is InChI=1S/C20H17F6N3O4/c1-31-18(30)16(28-32-2)15-6-4-3-5-11(15)10-33-29-17(27)12-7-13(19(21,22)23)9-14(8-12)20(24,25)26/h3-9H,10H2,1-2H3,(H2,27,29)/b28-16+.
What are the key properties of methyl (2E)-2-[2-[[(Z)-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate?
methyl (2E)-2-[2-[[(Z)-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate has a molecular weight of 477.36 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[2-[[(Z)-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate is sourced from PubChem (CID 25022795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).