(2E)-2-methoxyimino-2-[3-methyl-2-[[(Z)-[2-oxo-1-[3-(trifluoromethyl)phenyl]propylidene]amino]oxymethyl]phenyl]acetaldehyde

C21H19F3N2O4 — CID 157024229

IUPAC(2E)-2-methoxyimino-2-[3-methyl-2-[[(Z)-[2-oxo-1-[3-(trifluoromethyl)phenyl]propylidene]amino]oxymethyl]phenyl]acetaldehyde
SMILESCO/N=C(/C=O)c1cccc(C)c1CO/N=C(\C(C)=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H19F3N2O4/c1-13-6-4-9-17(19(11-27)25-29-3)18(13)12-30-26-20(14(2)28)15-7-5-8-16(10-15)21(22,23)24/h4-11H,12H2,1-3H3/b25-19-,26-20+
InChIKeyWXKDKDDOZGVDDQ-GAHATOAQSA-N
MW420.39 g/mol
LogP4.07
Rot. Bonds8

About (2E)-2-methoxyimino-2-[3-methyl-2-[[(Z)-[2-oxo-1-[3-(trifluoromethyl)phenyl]propylidene]amino]oxymethyl]phenyl]acetaldehyde

(2E)-2-methoxyimino-2-[3-methyl-2-[[(Z)-[2-oxo-1-[3-(trifluoromethyl)phenyl]propylidene]amino]oxymethyl]phenyl]acetaldehyde (PubChem CID 157024229) has the molecular formula C21H19F3N2O4 and a molecular weight of 420.39 g/mol. Its IUPAC name is (2E)-2-methoxyimino-2-[3-methyl-2-[[(Z)-[2-oxo-1-[3-(trifluoromethyl)phenyl]propylidene]amino]oxymethyl]phenyl]acetaldehyde.

Molecular Properties

Compound Name(2E)-2-methoxyimino-2-[3-methyl-2-[[(Z)-[2-oxo-1-[3-(trifluoromethyl)phenyl]propylidene]amino]oxymethyl]phenyl]acetaldehyde
PubChem CID157024229
Molecular FormulaC21H19F3N2O4
Molecular Weight420.39 g/mol
Exact Mass420.13
IUPAC Name(2E)-2-methoxyimino-2-[3-methyl-2-[[(Z)-[2-oxo-1-[3-(trifluoromethyl)phenyl]propylidene]amino]oxymethyl]phenyl]acetaldehyde
SMILESCO/N=C(/C=O)c1cccc(C)c1CO/N=C(\C(C)=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H19F3N2O4/c1-13-6-4-9-17(19(11-27)25-29-3)18(13)12-30-26-20(14(2)28)15-7-5-8-16(10-15)21(22,23)24/h4-11H,12H2,1-3H3/b25-19-,26-20+
InChIKeyWXKDKDDOZGVDDQ-GAHATOAQSA-N
XLogP4.07
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1Z)-1-[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-6-methylphenyl]methoxyimino]-1-[3-(trifluoromethyl)phenyl]propan-2-one;N-methylformamide
CID 157024450
methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-[3-methyl-1-[3-(trifluoromethyl)phenyl]butylidene]amino]oxymethyl]phenyl]acetate
CID 166818345
(2E)-2-[2-[[(E)-[3-amino-5-oxo-5-[3-(trifluoromethyl)phenyl]pent-3-en-2-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 162729293
(2E)-2-[2-[[(E)-[2-cyclopropyl-1-[3-(trifluoromethyl)phenyl]ethylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 157024066
methyl (2E)-2-[2-[[(E)-1-(3-tert-butylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 157024249
methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-1-[5-(trifluoromethyl)-3-pyridinyl]ethylideneamino]oxymethyl]phenyl]acetate
CID 162729331
(2E)-2-[[2-[(E)-N-methoxy-C-methoxycarbonylcarbonimidoyl]phenyl]methoxyimino]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 172919111
methyl (2E)-2-[2-[[(E)-[2-chloro-5-(trifluoromethyl)phenyl]methylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 162441236
methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]acetate
CID 157024037
methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-1-[6-(trifluoromethyl)pyrimidin-4-yl]ethylideneamino]oxymethyl]phenyl]acetate
CID 162729342
(2E)-2-[2-[[(E)-1-[2-(3,3-difluoroazetidin-1-yl)-5-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 157024368
(E)-1-(3-chlorophenyl)-N-[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-6-methylphenyl]methoxy]ethanimine;methyl formate
CID 157024441

Frequently Asked Questions

What is the IUPAC name of (2E)-2-methoxyimino-2-[3-methyl-2-[[(Z)-[2-oxo-1-[3-(trifluoromethyl)phenyl]propylidene]amino]oxymethyl]phenyl]acetaldehyde?
The IUPAC name of (2E)-2-methoxyimino-2-[3-methyl-2-[[(Z)-[2-oxo-1-[3-(trifluoromethyl)phenyl]propylidene]amino]oxymethyl]phenyl]acetaldehyde (CID 157024229) is (2E)-2-methoxyimino-2-[3-methyl-2-[[(Z)-[2-oxo-1-[3-(trifluoromethyl)phenyl]propylidene]amino]oxymethyl]phenyl]acetaldehyde.
What is the SMILES notation for (2E)-2-methoxyimino-2-[3-methyl-2-[[(Z)-[2-oxo-1-[3-(trifluoromethyl)phenyl]propylidene]amino]oxymethyl]phenyl]acetaldehyde?
The canonical SMILES for (2E)-2-methoxyimino-2-[3-methyl-2-[[(Z)-[2-oxo-1-[3-(trifluoromethyl)phenyl]propylidene]amino]oxymethyl]phenyl]acetaldehyde is CO/N=C(/C=O)c1cccc(C)c1CO/N=C(\C(C)=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (2E)-2-methoxyimino-2-[3-methyl-2-[[(Z)-[2-oxo-1-[3-(trifluoromethyl)phenyl]propylidene]amino]oxymethyl]phenyl]acetaldehyde?
The InChIKey is WXKDKDDOZGVDDQ-GAHATOAQSA-N. The full InChI is InChI=1S/C21H19F3N2O4/c1-13-6-4-9-17(19(11-27)25-29-3)18(13)12-30-26-20(14(2)28)15-7-5-8-16(10-15)21(22,23)24/h4-11H,12H2,1-3H3/b25-19-,26-20+.
What are the key properties of (2E)-2-methoxyimino-2-[3-methyl-2-[[(Z)-[2-oxo-1-[3-(trifluoromethyl)phenyl]propylidene]amino]oxymethyl]phenyl]acetaldehyde?
(2E)-2-methoxyimino-2-[3-methyl-2-[[(Z)-[2-oxo-1-[3-(trifluoromethyl)phenyl]propylidene]amino]oxymethyl]phenyl]acetaldehyde has a molecular weight of 420.39 g/mol, XLogP of 4.07, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-methoxyimino-2-[3-methyl-2-[[(Z)-[2-oxo-1-[3-(trifluoromethyl)phenyl]propylidene]amino]oxymethyl]phenyl]acetaldehyde is sourced from PubChem (CID 157024229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).