methyl (1Z,2E)-2-(4-fluorophenyl)-2-methoxyimino-N-[[2-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]methoxy]ethanimidate

C21H22FN5O5 — CID 10928374

IUPACmethyl (1Z,2E)-2-(4-fluorophenyl)-2-methoxyimino-N-[[2-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]methoxy]ethanimidate
SMILESCO/N=C(C(=N/OCc1ccccc1-n1c(OC)nn(C)c1=O)/OC)\c1ccc(F)cc1
InChIInChI=1S/C21H22FN5O5/c1-26-21(28)27(20(23-26)30-3)17-8-6-5-7-15(17)13-32-25-19(29-2)18(24-31-4)14-9-11-16(22)12-10-14/h5-12H,13H2,1-4H3/b24-18+,25-19-
InChIKeyBHCFOPSIAYNAJW-UYMKXGBOSA-N
MW443.44 g/mol
LogP2.25
Rot. Bonds8

About methyl (1Z,2E)-2-(4-fluorophenyl)-2-methoxyimino-N-[[2-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]methoxy]ethanimidate

methyl (1Z,2E)-2-(4-fluorophenyl)-2-methoxyimino-N-[[2-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]methoxy]ethanimidate (PubChem CID 10928374) has the molecular formula C21H22FN5O5 and a molecular weight of 443.44 g/mol. Its IUPAC name is methyl (1Z,2E)-2-(4-fluorophenyl)-2-methoxyimino-N-[[2-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]methoxy]ethanimidate.

Molecular Properties

Compound Namemethyl (1Z,2E)-2-(4-fluorophenyl)-2-methoxyimino-N-[[2-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]methoxy]ethanimidate
PubChem CID10928374
Molecular FormulaC21H22FN5O5
Molecular Weight443.44 g/mol
Exact Mass443.16
IUPAC Namemethyl (1Z,2E)-2-(4-fluorophenyl)-2-methoxyimino-N-[[2-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]methoxy]ethanimidate
SMILESCO/N=C(C(=N/OCc1ccccc1-n1c(OC)nn(C)c1=O)/OC)\c1ccc(F)cc1
InChIInChI=1S/C21H22FN5O5/c1-26-21(28)27(20(23-26)30-3)17-8-6-5-7-15(17)13-32-25-19(29-2)18(24-31-4)14-9-11-16(22)12-10-14/h5-12H,13H2,1-4H3/b24-18+,25-19-
InChIKeyBHCFOPSIAYNAJW-UYMKXGBOSA-N
XLogP2.25
TPSA101.46 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.44
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (1Z,2E)-2-(4-fluorophenyl)-2-methoxyimino-N-[[2-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]methoxy]ethanimidate with MolForge

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Related Compounds

5-methoxy-2-methyl-4-[2-[[1-[3-(trifluoromethylsulfonyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1,2,4-triazol-3-one
CID 173020034
methyl (2Z)-2-[2-[[(E)-[(1Z)-1-(4-fluorophenyl)-1-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 172947889
4-[2-[(4-chloro-1-phenylpyrazol-3-yl)oxymethyl]phenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one
CID 21027882
4-[2-[(4-acetyl-2,5-dimethylphenoxy)methyl]phenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one
CID 142049936
methyl N-[2-[[[1-(4-fluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]carbamate
CID 72640020
2-[2-[[[(1Z)-1-(4-fluorophenyl)-1-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 59041141
5-methoxy-2-methyl-4-[2-[[(Z)-1-(3-trimethylsilylphenyl)ethylideneamino]oxymethyl]thiophen-3-yl]-1,2,4-triazol-3-one
CID 18696608
methyl (2E)-2-methoxyimino-N-methyl-2-[2-[(propan-2-ylideneamino)oxymethyl]phenyl]ethanimidate
CID 59871398
methyl (2E)-2-[2-[[(E)-1-(2-fluorophenyl)ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 157023984
sodium;bromoethane;hydride;methyl N-ethyl-N-[2-[[(E)-[(1E)-1-(4-fluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]carbamate;methyl N-[2-[[(E)-[(1E)-1-(4-fluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]carbamate
CID 172957427
ethane;(2E)-2-methoxyimino-N-methyl-2-[2-[(E)-1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]acetamide;3-methoxy-4-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1H-1,2,4-triazol-5-one
CID 172923877
methyl 2-methoxyimino-2-[2-[(2-methoxyphenoxy)methyl]phenyl]acetate
CID 139669220

Frequently Asked Questions

What is the IUPAC name of methyl (1Z,2E)-2-(4-fluorophenyl)-2-methoxyimino-N-[[2-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]methoxy]ethanimidate?
The IUPAC name of methyl (1Z,2E)-2-(4-fluorophenyl)-2-methoxyimino-N-[[2-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]methoxy]ethanimidate (CID 10928374) is methyl (1Z,2E)-2-(4-fluorophenyl)-2-methoxyimino-N-[[2-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]methoxy]ethanimidate.
What is the SMILES notation for methyl (1Z,2E)-2-(4-fluorophenyl)-2-methoxyimino-N-[[2-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]methoxy]ethanimidate?
The canonical SMILES for methyl (1Z,2E)-2-(4-fluorophenyl)-2-methoxyimino-N-[[2-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]methoxy]ethanimidate is CO/N=C(C(=N/OCc1ccccc1-n1c(OC)nn(C)c1=O)/OC)\c1ccc(F)cc1.
What is the InChIKey of methyl (1Z,2E)-2-(4-fluorophenyl)-2-methoxyimino-N-[[2-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]methoxy]ethanimidate?
The InChIKey is BHCFOPSIAYNAJW-UYMKXGBOSA-N. The full InChI is InChI=1S/C21H22FN5O5/c1-26-21(28)27(20(23-26)30-3)17-8-6-5-7-15(17)13-32-25-19(29-2)18(24-31-4)14-9-11-16(22)12-10-14/h5-12H,13H2,1-4H3/b24-18+,25-19-.
What are the key properties of methyl (1Z,2E)-2-(4-fluorophenyl)-2-methoxyimino-N-[[2-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]methoxy]ethanimidate?
methyl (1Z,2E)-2-(4-fluorophenyl)-2-methoxyimino-N-[[2-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]methoxy]ethanimidate has a molecular weight of 443.44 g/mol, XLogP of 2.25, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1Z,2E)-2-(4-fluorophenyl)-2-methoxyimino-N-[[2-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]methoxy]ethanimidate is sourced from PubChem (CID 10928374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).