methyl (2E)-2-[3-chloro-2-[[(Z)-[2-methoxy-1-(3,4,5-trifluorophenyl)ethylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate

C20H18ClF3N2O5 — CID 171532834

IUPACmethyl (2E)-2-[3-chloro-2-[[(Z)-[2-methoxy-1-(3,4,5-trifluorophenyl)ethylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate
SMILESCOC/C(=N\OCc1c(Cl)cccc1/C(=N\OC)C(=O)OC)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C20H18ClF3N2O5/c1-28-10-17(11-7-15(22)18(24)16(23)8-11)25-31-9-13-12(5-4-6-14(13)21)19(26-30-3)20(27)29-2/h4-8H,9-10H2,1-3H3/b25-17+,26-19+
InChIKeyKKRIMYAOSMUSMY-UKPJXLJDSA-N
MW458.82 g/mol
LogP3.85
Rot. Bonds9

About methyl (2E)-2-[3-chloro-2-[[(Z)-[2-methoxy-1-(3,4,5-trifluorophenyl)ethylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate

methyl (2E)-2-[3-chloro-2-[[(Z)-[2-methoxy-1-(3,4,5-trifluorophenyl)ethylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate (PubChem CID 171532834) has the molecular formula C20H18ClF3N2O5 and a molecular weight of 458.82 g/mol. Its IUPAC name is methyl (2E)-2-[3-chloro-2-[[(Z)-[2-methoxy-1-(3,4,5-trifluorophenyl)ethylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate.

Molecular Properties

Compound Namemethyl (2E)-2-[3-chloro-2-[[(Z)-[2-methoxy-1-(3,4,5-trifluorophenyl)ethylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate
PubChem CID171532834
Molecular FormulaC20H18ClF3N2O5
Molecular Weight458.82 g/mol
Exact Mass458.09
IUPAC Namemethyl (2E)-2-[3-chloro-2-[[(Z)-[2-methoxy-1-(3,4,5-trifluorophenyl)ethylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate
SMILESCOC/C(=N\OCc1c(Cl)cccc1/C(=N\OC)C(=O)OC)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C20H18ClF3N2O5/c1-28-10-17(11-7-15(22)18(24)16(23)8-11)25-31-9-13-12(5-4-6-14(13)21)19(26-30-3)20(27)29-2/h4-8H,9-10H2,1-3H3/b25-17+,26-19+
InChIKeyKKRIMYAOSMUSMY-UKPJXLJDSA-N
XLogP3.85
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.82
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', '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

methyl (2E)-2-[3-chloro-2-[[(Z)-[1-(4-chloro-2-fluorophenyl)-2-methoxyethylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 171532852
(2E)-2-[2-[[(Z)-[1-(3,4-difluorophenyl)-2-methoxyethylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 172562935
methyl (2E)-2-[3-bromo-2-[[(Z)-(2-methoxy-1-phenylethylidene)amino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 171532870
(2E)-2-[3-chloro-2-[[(Z)-[2-ethoxy-1-(4-fluorophenyl)ethylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 171532907
methyl (E)-2-[3-chloro-2-[[(Z)-[1-(3,4-dichlorophenyl)-2-methoxyethylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 171532887
methyl 2-[2-(2-bromoethyl)-3-chlorophenyl]-2-methoxyiminoacetate
CID 174340395
methyl (2E)-2-[2-[[(E)-1-(2,3-difluoro-5-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 166815558
methyl (E)-2-[3-chloro-2-[[(Z)-[2-ethoxy-1-(3-fluorophenyl)ethylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 171532917
methyl (2E)-2-[2-[[(E)-1-(2-fluoro-6-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 157024116
(2E)-2-[2-[[(Z)-[1-(4-chlorophenyl)-2,2-difluoroethylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 157024349
methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-phenylethylideneamino]oxymethyl]-3-prop-1-en-2-ylphenyl]acetate
CID 157024430
methyl (2E)-2-[2-[[(E)-1-(3-bromo-2-fluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 157023853

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[3-chloro-2-[[(Z)-[2-methoxy-1-(3,4,5-trifluorophenyl)ethylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate?
The IUPAC name of methyl (2E)-2-[3-chloro-2-[[(Z)-[2-methoxy-1-(3,4,5-trifluorophenyl)ethylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate (CID 171532834) is methyl (2E)-2-[3-chloro-2-[[(Z)-[2-methoxy-1-(3,4,5-trifluorophenyl)ethylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate.
What is the SMILES notation for methyl (2E)-2-[3-chloro-2-[[(Z)-[2-methoxy-1-(3,4,5-trifluorophenyl)ethylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate?
The canonical SMILES for methyl (2E)-2-[3-chloro-2-[[(Z)-[2-methoxy-1-(3,4,5-trifluorophenyl)ethylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate is COC/C(=N\OCc1c(Cl)cccc1/C(=N\OC)C(=O)OC)c1cc(F)c(F)c(F)c1.
What is the InChIKey of methyl (2E)-2-[3-chloro-2-[[(Z)-[2-methoxy-1-(3,4,5-trifluorophenyl)ethylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate?
The InChIKey is KKRIMYAOSMUSMY-UKPJXLJDSA-N. The full InChI is InChI=1S/C20H18ClF3N2O5/c1-28-10-17(11-7-15(22)18(24)16(23)8-11)25-31-9-13-12(5-4-6-14(13)21)19(26-30-3)20(27)29-2/h4-8H,9-10H2,1-3H3/b25-17+,26-19+.
What are the key properties of methyl (2E)-2-[3-chloro-2-[[(Z)-[2-methoxy-1-(3,4,5-trifluorophenyl)ethylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate?
methyl (2E)-2-[3-chloro-2-[[(Z)-[2-methoxy-1-(3,4,5-trifluorophenyl)ethylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate has a molecular weight of 458.82 g/mol, XLogP of 3.85, 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)-[2-methoxy-1-(3,4,5-trifluorophenyl)ethylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate is sourced from PubChem (CID 171532834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).