2-methoxyimino-2-[2-[[[3-methoxyimino-3-[4-[3-(trifluoromethyl)phenoxy]phenyl]prop-1-en-2-yl]amino]oxymethyl]phenyl]-N-methylacetamide

C28H27F3N4O5 — CID 57300176

IUPAC2-methoxyimino-2-[2-[[[3-methoxyimino-3-[4-[3-(trifluoromethyl)phenoxy]phenyl]prop-1-en-2-yl]amino]oxymethyl]phenyl]-N-methylacetamide
SMILESC=C(NOCc1ccccc1C(=NOC)C(=O)NC)C(=NOC)c1ccc(Oc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C28H27F3N4O5/c1-18(33-39-17-20-8-5-6-11-24(20)26(35-38-4)27(36)32-2)25(34-37-3)19-12-14-22(15-13-19)40-23-10-7-9-21(16-23)28(29,30)31/h5-16,33H,1,17H2,2-4H3,(H,32,36)
InChIKeyZCTTZOTVTVHENL-UHFFFAOYSA-N
MW556.54 g/mol
LogP5.18
Rot. Bonds12

About 2-methoxyimino-2-[2-[[[3-methoxyimino-3-[4-[3-(trifluoromethyl)phenoxy]phenyl]prop-1-en-2-yl]amino]oxymethyl]phenyl]-N-methylacetamide

2-methoxyimino-2-[2-[[[3-methoxyimino-3-[4-[3-(trifluoromethyl)phenoxy]phenyl]prop-1-en-2-yl]amino]oxymethyl]phenyl]-N-methylacetamide (PubChem CID 57300176) has the molecular formula C28H27F3N4O5 and a molecular weight of 556.54 g/mol. Its IUPAC name is 2-methoxyimino-2-[2-[[[3-methoxyimino-3-[4-[3-(trifluoromethyl)phenoxy]phenyl]prop-1-en-2-yl]amino]oxymethyl]phenyl]-N-methylacetamide.

Molecular Properties

Compound Name2-methoxyimino-2-[2-[[[3-methoxyimino-3-[4-[3-(trifluoromethyl)phenoxy]phenyl]prop-1-en-2-yl]amino]oxymethyl]phenyl]-N-methylacetamide
PubChem CID57300176
Molecular FormulaC28H27F3N4O5
Molecular Weight556.54 g/mol
Exact Mass556.19
IUPAC Name2-methoxyimino-2-[2-[[[3-methoxyimino-3-[4-[3-(trifluoromethyl)phenoxy]phenyl]prop-1-en-2-yl]amino]oxymethyl]phenyl]-N-methylacetamide
SMILESC=C(NOCc1ccccc1C(=NOC)C(=O)NC)C(=NOC)c1ccc(Oc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C28H27F3N4O5/c1-18(33-39-17-20-8-5-6-11-24(20)26(35-38-4)27(36)32-2)25(34-37-3)19-12-14-22(15-13-19)40-23-10-7-9-21(16-23)28(29,30)31/h5-16,33H,1,17H2,2-4H3,(H,32,36)
InChIKeyZCTTZOTVTVHENL-UHFFFAOYSA-N
XLogP5.18
TPSA102.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.54
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 (2Z)-2-methoxyimino-2-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]acetate
CID 5472357
methyl 2-[2-[[[3-(4-chlorophenyl)-3-methoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 91027398
methyl 2-[2-[[[1-ethoxyimino-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]but-2-en-2-yl]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 57159258
2-[2-[[1-[3-[(E)-1-fluoro-2-phenylethenoxy]phenyl]ethenylamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 173055897
2-[2-[[1-[4-(2-chloro-2-fluoroethenyl)phenyl]ethenylamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 90819459
2-[2-[[1-[3-(2-chloro-2-fluoroethenyl)phenyl]ethenylamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 91259662
(2E)-2-methoxyimino-N-methyl-2-[2-[[(E)-1-[4-(trifluoromethoxy)phenyl]ethylideneamino]oxymethyl]phenyl]acetamide
CID 156812657
(2E)-2-[2-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide;methyl (2E)-2-[2-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-2-methoxyiminoacetate
CID 172928235
N'-ethyl-2-methoxyimino-2-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]ethanimidamide
CID 139653538
methyl (2Z)-2-methoxyimino-2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylamino]oxymethyl]phenyl]acetate
CID 18433736
(2E)-2-methoxyimino-N-methyl-2-[2-[(3-propan-2-yloxyphenoxy)methyl]phenyl]acetamide
CID 22847652
(2Z)-2-(2-ethylphenyl)-2-methoxyimino-N-methylacetamide
CID 22886048

Frequently Asked Questions

What is the IUPAC name of 2-methoxyimino-2-[2-[[[3-methoxyimino-3-[4-[3-(trifluoromethyl)phenoxy]phenyl]prop-1-en-2-yl]amino]oxymethyl]phenyl]-N-methylacetamide?
The IUPAC name of 2-methoxyimino-2-[2-[[[3-methoxyimino-3-[4-[3-(trifluoromethyl)phenoxy]phenyl]prop-1-en-2-yl]amino]oxymethyl]phenyl]-N-methylacetamide (CID 57300176) is 2-methoxyimino-2-[2-[[[3-methoxyimino-3-[4-[3-(trifluoromethyl)phenoxy]phenyl]prop-1-en-2-yl]amino]oxymethyl]phenyl]-N-methylacetamide.
What is the SMILES notation for 2-methoxyimino-2-[2-[[[3-methoxyimino-3-[4-[3-(trifluoromethyl)phenoxy]phenyl]prop-1-en-2-yl]amino]oxymethyl]phenyl]-N-methylacetamide?
The canonical SMILES for 2-methoxyimino-2-[2-[[[3-methoxyimino-3-[4-[3-(trifluoromethyl)phenoxy]phenyl]prop-1-en-2-yl]amino]oxymethyl]phenyl]-N-methylacetamide is C=C(NOCc1ccccc1C(=NOC)C(=O)NC)C(=NOC)c1ccc(Oc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 2-methoxyimino-2-[2-[[[3-methoxyimino-3-[4-[3-(trifluoromethyl)phenoxy]phenyl]prop-1-en-2-yl]amino]oxymethyl]phenyl]-N-methylacetamide?
The InChIKey is ZCTTZOTVTVHENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O5/c1-18(33-39-17-20-8-5-6-11-24(20)26(35-38-4)27(36)32-2)25(34-37-3)19-12-14-22(15-13-19)40-23-10-7-9-21(16-23)28(29,30)31/h5-16,33H,1,17H2,2-4H3,(H,32,36).
What are the key properties of 2-methoxyimino-2-[2-[[[3-methoxyimino-3-[4-[3-(trifluoromethyl)phenoxy]phenyl]prop-1-en-2-yl]amino]oxymethyl]phenyl]-N-methylacetamide?
2-methoxyimino-2-[2-[[[3-methoxyimino-3-[4-[3-(trifluoromethyl)phenoxy]phenyl]prop-1-en-2-yl]amino]oxymethyl]phenyl]-N-methylacetamide has a molecular weight of 556.54 g/mol, XLogP of 5.18, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyimino-2-[2-[[[3-methoxyimino-3-[4-[3-(trifluoromethyl)phenoxy]phenyl]prop-1-en-2-yl]amino]oxymethyl]phenyl]-N-methylacetamide is sourced from PubChem (CID 57300176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).