methyl (2E)-2-[3-chloro-2-[[(Z)-[1-(4-chloro-2-fluorophenyl)-2-methoxyethylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate

C20H19Cl2FN2O5 — CID 171532852

IUPACmethyl (2E)-2-[3-chloro-2-[[(Z)-[1-(4-chloro-2-fluorophenyl)-2-methoxyethylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate
SMILESCOC/C(=N\OCc1c(Cl)cccc1/C(=N\OC)C(=O)OC)c1ccc(Cl)cc1F
InChIInChI=1S/C20H19Cl2FN2O5/c1-27-11-18(14-8-7-12(21)9-17(14)23)24-30-10-15-13(5-4-6-16(15)22)19(25-29-3)20(26)28-2/h4-9H,10-11H2,1-3H3/b24-18+,25-19+
InChIKeyXOAAJBOKOKIESS-SIHVKLMXSA-N
MW457.29 g/mol
LogP4.22
Rot. Bonds9

About methyl (2E)-2-[3-chloro-2-[[(Z)-[1-(4-chloro-2-fluorophenyl)-2-methoxyethylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate

methyl (2E)-2-[3-chloro-2-[[(Z)-[1-(4-chloro-2-fluorophenyl)-2-methoxyethylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate (PubChem CID 171532852) has the molecular formula C20H19Cl2FN2O5 and a molecular weight of 457.29 g/mol. Its IUPAC name is methyl (2E)-2-[3-chloro-2-[[(Z)-[1-(4-chloro-2-fluorophenyl)-2-methoxyethylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate.

Molecular Properties

Compound Namemethyl (2E)-2-[3-chloro-2-[[(Z)-[1-(4-chloro-2-fluorophenyl)-2-methoxyethylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate
PubChem CID171532852
Molecular FormulaC20H19Cl2FN2O5
Molecular Weight457.29 g/mol
Exact Mass456.07
IUPAC Namemethyl (2E)-2-[3-chloro-2-[[(Z)-[1-(4-chloro-2-fluorophenyl)-2-methoxyethylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate
SMILESCOC/C(=N\OCc1c(Cl)cccc1/C(=N\OC)C(=O)OC)c1ccc(Cl)cc1F
InChIInChI=1S/C20H19Cl2FN2O5/c1-27-11-18(14-8-7-12(21)9-17(14)23)24-30-10-15-13(5-4-6-16(15)22)19(25-29-3)20(26)28-2/h4-9H,10-11H2,1-3H3/b24-18+,25-19+
InChIKeyXOAAJBOKOKIESS-SIHVKLMXSA-N
XLogP4.22
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.29
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 (2E)-2-[3-chloro-2-[[(Z)-[2-methoxy-1-(3,4,5-trifluorophenyl)ethylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 171532834
methyl (2E)-2-[3-bromo-2-[[(Z)-(2-methoxy-1-phenylethylidene)amino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 171532870
methyl (E)-2-[2-[[(Z)-[1-(2,4-dichlorophenyl)-2-methoxyethylidene]amino]oxymethyl]-3-methylphenyl]-3-methoxyprop-2-enoate
CID 172562937
methyl 2-[2-(2-bromoethyl)-3-chlorophenyl]-2-methoxyiminoacetate
CID 174340395
(2E)-2-[2-[[(Z)-[1-(3,4-difluorophenyl)-2-methoxyethylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 172562935
methyl (E)-2-[3-chloro-2-[[(Z)-[1-(3,4-dichlorophenyl)-2-methoxyethylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 171532887
(2E)-2-[3-chloro-2-[[(Z)-[2-ethoxy-1-(4-fluorophenyl)ethylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 171532907
methyl (2E)-2-[2-[[(E)-1-(2,3-difluoro-5-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 166815558
methyl (2E)-2-[2-[[(E)-1-(2-fluoro-6-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 157024116
methyl (2E)-2-[2-[[(E)-1-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 157023858
methyl (E)-2-[3-chloro-2-[[(Z)-[2-ethoxy-1-(3-fluorophenyl)ethylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 171532917
methyl 2-fluoro-5-[(3E)-3-[[2-[(E)-N-methoxy-C-methoxycarbonylcarbonimidoyl]-6-methylphenyl]methoxyimino]but-1-ynyl]benzoate
CID 162385274

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[3-chloro-2-[[(Z)-[1-(4-chloro-2-fluorophenyl)-2-methoxyethylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate?
The IUPAC name of methyl (2E)-2-[3-chloro-2-[[(Z)-[1-(4-chloro-2-fluorophenyl)-2-methoxyethylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate (CID 171532852) is methyl (2E)-2-[3-chloro-2-[[(Z)-[1-(4-chloro-2-fluorophenyl)-2-methoxyethylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate.
What is the SMILES notation for methyl (2E)-2-[3-chloro-2-[[(Z)-[1-(4-chloro-2-fluorophenyl)-2-methoxyethylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate?
The canonical SMILES for methyl (2E)-2-[3-chloro-2-[[(Z)-[1-(4-chloro-2-fluorophenyl)-2-methoxyethylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate is COC/C(=N\OCc1c(Cl)cccc1/C(=N\OC)C(=O)OC)c1ccc(Cl)cc1F.
What is the InChIKey of methyl (2E)-2-[3-chloro-2-[[(Z)-[1-(4-chloro-2-fluorophenyl)-2-methoxyethylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate?
The InChIKey is XOAAJBOKOKIESS-SIHVKLMXSA-N. The full InChI is InChI=1S/C20H19Cl2FN2O5/c1-27-11-18(14-8-7-12(21)9-17(14)23)24-30-10-15-13(5-4-6-16(15)22)19(25-29-3)20(26)28-2/h4-9H,10-11H2,1-3H3/b24-18+,25-19+.
What are the key properties of methyl (2E)-2-[3-chloro-2-[[(Z)-[1-(4-chloro-2-fluorophenyl)-2-methoxyethylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate?
methyl (2E)-2-[3-chloro-2-[[(Z)-[1-(4-chloro-2-fluorophenyl)-2-methoxyethylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate has a molecular weight of 457.29 g/mol, XLogP of 4.22, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[3-chloro-2-[[(Z)-[1-(4-chloro-2-fluorophenyl)-2-methoxyethylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate is sourced from PubChem (CID 171532852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).