(2E)-2-[2-[[(E)-ethylideneamino]oxy-[3-(trifluoromethyl)phenyl]methyl]phenyl]-2-methoxyiminoacetic acid

C19H17F3N2O4 — CID 87914713

IUPAC(2E)-2-[2-[[(E)-ethylideneamino]oxy-[3-(trifluoromethyl)phenyl]methyl]phenyl]-2-methoxyiminoacetic acid
SMILESC/C=N/OC(c1cccc(C(F)(F)F)c1)c1ccccc1/C(=N\OC)C(=O)O
InChIInChI=1S/C19H17F3N2O4/c1-3-23-28-17(12-7-6-8-13(11-12)19(20,21)22)15-10-5-4-9-14(15)16(18(25)26)24-27-2/h3-11,17H,1-2H3,(H,25,26)/b23-3+,24-16+
InChIKeyCDMJDEFBCTWOAE-RCHYTDIJSA-N
MW394.35 g/mol
LogP4.25
Rot. Bonds7

About (2E)-2-[2-[[(E)-ethylideneamino]oxy-[3-(trifluoromethyl)phenyl]methyl]phenyl]-2-methoxyiminoacetic acid

(2E)-2-[2-[[(E)-ethylideneamino]oxy-[3-(trifluoromethyl)phenyl]methyl]phenyl]-2-methoxyiminoacetic acid (PubChem CID 87914713) has the molecular formula C19H17F3N2O4 and a molecular weight of 394.35 g/mol. Its IUPAC name is (2E)-2-[2-[[(E)-ethylideneamino]oxy-[3-(trifluoromethyl)phenyl]methyl]phenyl]-2-methoxyiminoacetic acid.

Molecular Properties

Compound Name(2E)-2-[2-[[(E)-ethylideneamino]oxy-[3-(trifluoromethyl)phenyl]methyl]phenyl]-2-methoxyiminoacetic acid
PubChem CID87914713
Molecular FormulaC19H17F3N2O4
Molecular Weight394.35 g/mol
Exact Mass394.11
IUPAC Name(2E)-2-[2-[[(E)-ethylideneamino]oxy-[3-(trifluoromethyl)phenyl]methyl]phenyl]-2-methoxyiminoacetic acid
SMILESC/C=N/OC(c1cccc(C(F)(F)F)c1)c1ccccc1/C(=N\OC)C(=O)O
InChIInChI=1S/C19H17F3N2O4/c1-3-23-28-17(12-7-6-8-13(11-12)19(20,21)22)15-10-5-4-9-14(15)16(18(25)26)24-27-2/h3-11,17H,1-2H3,(H,25,26)/b23-3+,24-16+
InChIKeyCDMJDEFBCTWOAE-RCHYTDIJSA-N
XLogP4.25
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(1E)-1-methoxyimino-1-[2-[(E)-1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]propan-2-one
CID 59868630
(2E)-2-methoxyimino-N-methyl-2-[2-[(Z)-[(1S)-1-[3-(trifluoromethyl)phenyl]ethoxy]iminomethyl]phenyl]acetamide
CID 101019202
(2E)-2-methoxyimino-N-methyl-2-[2-[(E)-1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]acetamide
CID 21338870
(2E)-2-[[2-[(E)-N-methoxy-C-methoxycarbonylcarbonimidoyl]phenyl]methoxyimino]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 172919111
methyl (2Z)-2-methoxyimino-2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylamino]oxymethyl]phenyl]acetate
CID 18433736
(2E)-2-methoxyimino-2-[3-[2-[(2E)-1-methoxy-2-methoxyiminoethoxy]-3-methylphenyl]-2-[[[3-(trifluoromethyl)phenyl]methylideneamino]methoxy]phenyl]acetic acid
CID 175418906
azane;2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]acetic acid;propane;hydrate
CID 173385554
2-(2-hydroxyphenyl)-2-methoxyiminoacetic acid
CID 135997752
2-methoxyimino-2-[2-[C-methyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]phenyl]acetamide
CID 54152955
methyl (2Z)-2-methoxyimino-2-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]acetate
CID 5472357
methyl (3R)-3-amino-3-[3-(trifluoromethyl)phenyl]propanoate
CID 29059445
1-phenyl-1-[3-(trifluoromethyl)phenyl]propan-2-one
CID 70513343

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[2-[[(E)-ethylideneamino]oxy-[3-(trifluoromethyl)phenyl]methyl]phenyl]-2-methoxyiminoacetic acid?
The IUPAC name of (2E)-2-[2-[[(E)-ethylideneamino]oxy-[3-(trifluoromethyl)phenyl]methyl]phenyl]-2-methoxyiminoacetic acid (CID 87914713) is (2E)-2-[2-[[(E)-ethylideneamino]oxy-[3-(trifluoromethyl)phenyl]methyl]phenyl]-2-methoxyiminoacetic acid.
What is the SMILES notation for (2E)-2-[2-[[(E)-ethylideneamino]oxy-[3-(trifluoromethyl)phenyl]methyl]phenyl]-2-methoxyiminoacetic acid?
The canonical SMILES for (2E)-2-[2-[[(E)-ethylideneamino]oxy-[3-(trifluoromethyl)phenyl]methyl]phenyl]-2-methoxyiminoacetic acid is C/C=N/OC(c1cccc(C(F)(F)F)c1)c1ccccc1/C(=N\OC)C(=O)O.
What is the InChIKey of (2E)-2-[2-[[(E)-ethylideneamino]oxy-[3-(trifluoromethyl)phenyl]methyl]phenyl]-2-methoxyiminoacetic acid?
The InChIKey is CDMJDEFBCTWOAE-RCHYTDIJSA-N. The full InChI is InChI=1S/C19H17F3N2O4/c1-3-23-28-17(12-7-6-8-13(11-12)19(20,21)22)15-10-5-4-9-14(15)16(18(25)26)24-27-2/h3-11,17H,1-2H3,(H,25,26)/b23-3+,24-16+.
What are the key properties of (2E)-2-[2-[[(E)-ethylideneamino]oxy-[3-(trifluoromethyl)phenyl]methyl]phenyl]-2-methoxyiminoacetic acid?
(2E)-2-[2-[[(E)-ethylideneamino]oxy-[3-(trifluoromethyl)phenyl]methyl]phenyl]-2-methoxyiminoacetic acid has a molecular weight of 394.35 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[2-[[(E)-ethylideneamino]oxy-[3-(trifluoromethyl)phenyl]methyl]phenyl]-2-methoxyiminoacetic acid is sourced from PubChem (CID 87914713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).