(2E)-2-[2-[[[(E)-4-(2,6-dichlorophenyl)but-3-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide

C21H23Cl2N3O3 — CID 175178181

IUPAC(2E)-2-[2-[[[(E)-4-(2,6-dichlorophenyl)but-3-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
SMILESCNC(=O)/C(=N/OC)c1ccccc1CONC(C)/C=C/c1c(Cl)cccc1Cl
InChIInChI=1S/C21H23Cl2N3O3/c1-14(11-12-17-18(22)9-6-10-19(17)23)25-29-13-15-7-4-5-8-16(15)20(26-28-3)21(27)24-2/h4-12,14,25H,13H2,1-3H3,(H,24,27)/b12-11+,26-20+
InChIKeyXUBLCUGOCORVRS-KSIUOBSVSA-N
MW436.34 g/mol
LogP4.21
Rot. Bonds9

About (2E)-2-[2-[[[(E)-4-(2,6-dichlorophenyl)but-3-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide

(2E)-2-[2-[[[(E)-4-(2,6-dichlorophenyl)but-3-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide (PubChem CID 175178181) has the molecular formula C21H23Cl2N3O3 and a molecular weight of 436.34 g/mol. Its IUPAC name is (2E)-2-[2-[[[(E)-4-(2,6-dichlorophenyl)but-3-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide.

Molecular Properties

Compound Name(2E)-2-[2-[[[(E)-4-(2,6-dichlorophenyl)but-3-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
PubChem CID175178181
Molecular FormulaC21H23Cl2N3O3
Molecular Weight436.34 g/mol
Exact Mass435.11
IUPAC Name(2E)-2-[2-[[[(E)-4-(2,6-dichlorophenyl)but-3-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
SMILESCNC(=O)/C(=N/OC)c1ccccc1CONC(C)/C=C/c1c(Cl)cccc1Cl
InChIInChI=1S/C21H23Cl2N3O3/c1-14(11-12-17-18(22)9-6-10-19(17)23)25-29-13-15-7-4-5-8-16(15)20(26-28-3)21(27)24-2/h4-12,14,25H,13H2,1-3H3,(H,24,27)/b12-11+,26-20+
InChIKeyXUBLCUGOCORVRS-KSIUOBSVSA-N
XLogP4.21
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.34
LogP ≤ 54.21
H-Bond Donors ≤ 52
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

2-[2-[(E)-1-aminooxy-4-(2,6-dichlorophenyl)-2-methylbut-3-enyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 175447541
(2Z)-2-(2-ethylphenyl)-2-methoxyimino-N-methylacetamide
CID 22886048
(2E)-2-[2-[(3,5-dichloro-4-methoxyphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 87773755
(2E)-2-methoxyimino-N-methyl-2-[2-[(3-propan-2-yloxyphenoxy)methyl]phenyl]acetamide
CID 22847652
2-[2-[(4-chloronaphthalen-1-yl)oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 54211615
(2Z)-2-methoxyimino-N-methyl-2-[2-[(4-propan-2-yloxyphenoxy)methyl]phenyl]acetamide
CID 22419100
(2Z)-2-[2-[(4-chloro-3-ethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 22419059
2-[2-[[2-bromo-4-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 90720391
(2E)-2-methoxyimino-N-methyl-2-[2-(pyrimidin-2-yloxymethyl)phenyl]acetamide
CID 19429899
2-[2-[[1-[3-(2-chloro-2-fluoroethenyl)phenyl]ethenylamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 91259662
2-[2-[[1-[4-(2-chloro-2-fluoroethenyl)phenyl]ethenylamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 90819459
2-[2-[(2-chloro-3-pyridinyl)oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 54236155

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[2-[[[(E)-4-(2,6-dichlorophenyl)but-3-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide?
The IUPAC name of (2E)-2-[2-[[[(E)-4-(2,6-dichlorophenyl)but-3-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide (CID 175178181) is (2E)-2-[2-[[[(E)-4-(2,6-dichlorophenyl)but-3-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide.
What is the SMILES notation for (2E)-2-[2-[[[(E)-4-(2,6-dichlorophenyl)but-3-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide?
The canonical SMILES for (2E)-2-[2-[[[(E)-4-(2,6-dichlorophenyl)but-3-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide is CNC(=O)/C(=N/OC)c1ccccc1CONC(C)/C=C/c1c(Cl)cccc1Cl.
What is the InChIKey of (2E)-2-[2-[[[(E)-4-(2,6-dichlorophenyl)but-3-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide?
The InChIKey is XUBLCUGOCORVRS-KSIUOBSVSA-N. The full InChI is InChI=1S/C21H23Cl2N3O3/c1-14(11-12-17-18(22)9-6-10-19(17)23)25-29-13-15-7-4-5-8-16(15)20(26-28-3)21(27)24-2/h4-12,14,25H,13H2,1-3H3,(H,24,27)/b12-11+,26-20+.
What are the key properties of (2E)-2-[2-[[[(E)-4-(2,6-dichlorophenyl)but-3-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide?
(2E)-2-[2-[[[(E)-4-(2,6-dichlorophenyl)but-3-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide has a molecular weight of 436.34 g/mol, XLogP of 4.21, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[2-[[[(E)-4-(2,6-dichlorophenyl)but-3-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide is sourced from PubChem (CID 175178181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).