methyl 2-[2-[[1-[3,5-bis(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate

C21H18F6N2O4 — CID 165361883

IUPACmethyl 2-[2-[[1-[3,5-bis(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
SMILESCON=C(C(=O)OC)c1ccccc1CON=C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H18F6N2O4/c1-12(14-8-15(20(22,23)24)10-16(9-14)21(25,26)27)28-33-11-13-6-4-5-7-17(13)18(29-32-3)19(30)31-2/h4-10H,11H2,1-3H3
InChIKeyUXIMWSOKPHFCHF-UHFFFAOYSA-N
MW476.37 g/mol
LogP5.19
Rot. Bonds7

About methyl 2-[2-[[1-[3,5-bis(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate

methyl 2-[2-[[1-[3,5-bis(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate (PubChem CID 165361883) has the molecular formula C21H18F6N2O4 and a molecular weight of 476.37 g/mol. Its IUPAC name is methyl 2-[2-[[1-[3,5-bis(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate.

Molecular Properties

Compound Namemethyl 2-[2-[[1-[3,5-bis(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
PubChem CID165361883
Molecular FormulaC21H18F6N2O4
Molecular Weight476.37 g/mol
Exact Mass476.12
IUPAC Namemethyl 2-[2-[[1-[3,5-bis(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
SMILESCON=C(C(=O)OC)c1ccccc1CON=C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H18F6N2O4/c1-12(14-8-15(20(22,23)24)10-16(9-14)21(25,26)27)28-33-11-13-6-4-5-7-17(13)18(29-32-3)19(30)31-2/h4-10H,11H2,1-3H3
InChIKeyUXIMWSOKPHFCHF-UHFFFAOYSA-N
XLogP5.19
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.37
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2E)-2-[2-[[(Z)-[[3,5-bis(trifluoromethyl)phenyl]-methoxymethylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 25022864
methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate;2H-triazole
CID 174906541
(2E)-2-[[2-[(E)-N-methoxy-C-methoxycarbonylcarbonimidoyl]phenyl]methoxyimino]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 172919111
methyl (2E)-2-[2-[[(E)-1-(2-fluorophenyl)ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 157023984
methoxymethane;methyl 2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]prop-2-enoate
CID 142494403
(2E)-N-(2-methoxyacetyl)-2-methoxyimino-2-[2-[[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetamide
CID 11134406
methyl (2Z)-2-methoxyimino-2-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]acetate
CID 5472357
5-chloro-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazole;methyl (2Z)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate
CID 11534926
methyl (2Z)-2-methoxyimino-2-[2-[[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]thiophen-3-yl]acetate
CID 172930342
methyl (E)-3-methylsulfanyl-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]prop-2-enoate
CID 11826010
methyl 2-[2-[[1-[4-chloro-3-(methoxycarbonylamino)oxyphenyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 76755407
methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-1-[5-(trifluoromethyl)-3-pyridinyl]ethylideneamino]oxymethyl]phenyl]acetate
CID 162729331

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[1-[3,5-bis(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate?
The IUPAC name of methyl 2-[2-[[1-[3,5-bis(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate (CID 165361883) is methyl 2-[2-[[1-[3,5-bis(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate.
What is the SMILES notation for methyl 2-[2-[[1-[3,5-bis(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate?
The canonical SMILES for methyl 2-[2-[[1-[3,5-bis(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate is CON=C(C(=O)OC)c1ccccc1CON=C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of methyl 2-[2-[[1-[3,5-bis(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate?
The InChIKey is UXIMWSOKPHFCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F6N2O4/c1-12(14-8-15(20(22,23)24)10-16(9-14)21(25,26)27)28-33-11-13-6-4-5-7-17(13)18(29-32-3)19(30)31-2/h4-10H,11H2,1-3H3.
What are the key properties of methyl 2-[2-[[1-[3,5-bis(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate?
methyl 2-[2-[[1-[3,5-bis(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate has a molecular weight of 476.37 g/mol, XLogP of 5.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[1-[3,5-bis(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate is sourced from PubChem (CID 165361883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).