(2E)-2-[2-[(2,4-dimethylphenoxy)methyl]phenyl]-2-methoxyiminoacetyl chloride

C18H18ClNO3 — CID 22878398

IUPAC(2E)-2-[2-[(2,4-dimethylphenoxy)methyl]phenyl]-2-methoxyiminoacetyl chloride
SMILESCO/N=C(/C(=O)Cl)c1ccccc1COc1ccc(C)cc1C
InChIInChI=1S/C18H18ClNO3/c1-12-8-9-16(13(2)10-12)23-11-14-6-4-5-7-15(14)17(18(19)21)20-22-3/h4-10H,11H2,1-3H3/b20-17+
InChIKeyKZHLBXFFUIMBNY-LVZFUZTISA-N
MW331.80 g/mol
LogP4.00
Rot. Bonds6

About (2E)-2-[2-[(2,4-dimethylphenoxy)methyl]phenyl]-2-methoxyiminoacetyl chloride

(2E)-2-[2-[(2,4-dimethylphenoxy)methyl]phenyl]-2-methoxyiminoacetyl chloride (PubChem CID 22878398) has the molecular formula C18H18ClNO3 and a molecular weight of 331.80 g/mol. Its IUPAC name is (2E)-2-[2-[(2,4-dimethylphenoxy)methyl]phenyl]-2-methoxyiminoacetyl chloride.

Molecular Properties

Compound Name(2E)-2-[2-[(2,4-dimethylphenoxy)methyl]phenyl]-2-methoxyiminoacetyl chloride
PubChem CID22878398
Molecular FormulaC18H18ClNO3
Molecular Weight331.80 g/mol
Exact Mass331.10
IUPAC Name(2E)-2-[2-[(2,4-dimethylphenoxy)methyl]phenyl]-2-methoxyiminoacetyl chloride
SMILESCO/N=C(/C(=O)Cl)c1ccccc1COc1ccc(C)cc1C
InChIInChI=1S/C18H18ClNO3/c1-12-8-9-16(13(2)10-12)23-11-14-6-4-5-7-15(14)17(18(19)21)20-22-3/h4-10H,11H2,1-3H3/b20-17+
InChIKeyKZHLBXFFUIMBNY-LVZFUZTISA-N
XLogP4.00
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', '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

(2Z)-2-methoxyimino-2-[2-[(2-methylphenoxy)methyl]phenyl]acetyl chloride
CID 15300766
2-methoxyimino-2-[2-[(3-methylphenoxy)methyl]phenyl]acetyl chloride
CID 54063323
(2E)-2-[2-[(4-hydroxy-2-methylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 59898777
(2E)-2-[2-[[2-(2,2-dichloroethenyl)-4-methylphenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 87559446
(2Z)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylideneacetamide
CID 18715723
methyl (2E)-2-[2-[(4-iodo-2-methylphenoxy)methyl]phenyl]-2-methoxyiminoacetate
CID 22864172
2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyiminoacetohydrazide
CID 86584675
(2Z)-2-methoxyimino-N-methyl-2-[2-[(2-methylphenoxy)methyl]phenyl]acetamide
CID 15335383
2-[(2,4-dimethylphenoxy)methyl]benzohydrazide
CID 63576319
(2E)-2-[2-[[4-(2,2-dibromoethenyl)-2-methylphenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 87558866
(1E)-3-hydroxy-1-methoxyimino-1-[2-[(2-methylphenoxy)methyl]phenyl]propan-2-one;iodoform
CID 172949121
2,5-dimethylphenol;(2E)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide;methane;methyl (2E)-2-[2-(chloromethyl)phenyl]-2-methoxyiminoacetate
CID 172917326

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[2-[(2,4-dimethylphenoxy)methyl]phenyl]-2-methoxyiminoacetyl chloride?
The IUPAC name of (2E)-2-[2-[(2,4-dimethylphenoxy)methyl]phenyl]-2-methoxyiminoacetyl chloride (CID 22878398) is (2E)-2-[2-[(2,4-dimethylphenoxy)methyl]phenyl]-2-methoxyiminoacetyl chloride.
What is the SMILES notation for (2E)-2-[2-[(2,4-dimethylphenoxy)methyl]phenyl]-2-methoxyiminoacetyl chloride?
The canonical SMILES for (2E)-2-[2-[(2,4-dimethylphenoxy)methyl]phenyl]-2-methoxyiminoacetyl chloride is CO/N=C(/C(=O)Cl)c1ccccc1COc1ccc(C)cc1C.
What is the InChIKey of (2E)-2-[2-[(2,4-dimethylphenoxy)methyl]phenyl]-2-methoxyiminoacetyl chloride?
The InChIKey is KZHLBXFFUIMBNY-LVZFUZTISA-N. The full InChI is InChI=1S/C18H18ClNO3/c1-12-8-9-16(13(2)10-12)23-11-14-6-4-5-7-15(14)17(18(19)21)20-22-3/h4-10H,11H2,1-3H3/b20-17+.
What are the key properties of (2E)-2-[2-[(2,4-dimethylphenoxy)methyl]phenyl]-2-methoxyiminoacetyl chloride?
(2E)-2-[2-[(2,4-dimethylphenoxy)methyl]phenyl]-2-methoxyiminoacetyl chloride has a molecular weight of 331.80 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[2-[(2,4-dimethylphenoxy)methyl]phenyl]-2-methoxyiminoacetyl chloride is sourced from PubChem (CID 22878398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).