methyl 2-[2-[3-[(2,6-difluorophenyl)methoxyamino]buta-1,3-dienyl]phenyl]-2-methoxyiminoacetate

C21H20F2N2O4 — CID 57003196

IUPACmethyl 2-[2-[3-[(2,6-difluorophenyl)methoxyamino]buta-1,3-dienyl]phenyl]-2-methoxyiminoacetate
SMILESC=C(C=Cc1ccccc1C(=NOC)C(=O)OC)NOCc1c(F)cccc1F
InChIInChI=1S/C21H20F2N2O4/c1-14(24-29-13-17-18(22)9-6-10-19(17)23)11-12-15-7-4-5-8-16(15)20(25-28-3)21(26)27-2/h4-12,24H,1,13H2,2-3H3
InChIKeyIAFZYDDACCMPTH-UHFFFAOYSA-N
MW402.40 g/mol
LogP3.74
Rot. Bonds9

About methyl 2-[2-[3-[(2,6-difluorophenyl)methoxyamino]buta-1,3-dienyl]phenyl]-2-methoxyiminoacetate

methyl 2-[2-[3-[(2,6-difluorophenyl)methoxyamino]buta-1,3-dienyl]phenyl]-2-methoxyiminoacetate (PubChem CID 57003196) has the molecular formula C21H20F2N2O4 and a molecular weight of 402.40 g/mol. Its IUPAC name is methyl 2-[2-[3-[(2,6-difluorophenyl)methoxyamino]buta-1,3-dienyl]phenyl]-2-methoxyiminoacetate.

Molecular Properties

Compound Namemethyl 2-[2-[3-[(2,6-difluorophenyl)methoxyamino]buta-1,3-dienyl]phenyl]-2-methoxyiminoacetate
PubChem CID57003196
Molecular FormulaC21H20F2N2O4
Molecular Weight402.40 g/mol
Exact Mass402.14
IUPAC Namemethyl 2-[2-[3-[(2,6-difluorophenyl)methoxyamino]buta-1,3-dienyl]phenyl]-2-methoxyiminoacetate
SMILESC=C(C=Cc1ccccc1C(=NOC)C(=O)OC)NOCc1c(F)cccc1F
InChIInChI=1S/C21H20F2N2O4/c1-14(24-29-13-17-18(22)9-6-10-19(17)23)11-12-15-7-4-5-8-16(15)20(25-28-3)21(26)27-2/h4-12,24H,1,13H2,2-3H3
InChIKeyIAFZYDDACCMPTH-UHFFFAOYSA-N
XLogP3.74
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Trifloxystrobin
CID 11664966
Methyl (2E)-(methoxyimino)(2-((((Z)-(1-(3-(trifluoromethyl)phenyl)ethylidene)amino)oxy)methyl)phenyl)acetate
CID 5493321
Methyl (2Z)-(methoxyimino)(2-((((E)-(1-(3-(trifluoromethyl)phenyl)ethylidene)amino)oxy)methyl)phenyl)acetate
CID 9578570
methyl (2E)-2-methoxyimino-2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate
CID 141391089
Methyl (methoxyimino)(2-((((1-(3-(trifluoromethyl)phenyl)ethylidene)amino)oxy)methyl)phenyl)acetate
CID 213016
methyl (2E)-2-methoxyimino-2-[2-[(1E,3E)-4-[2-(trifluoromethyl)phenyl]buta-1,3-dienyl]phenyl]acetate
CID 44368851
Methyl (2Z)-(methoxyimino)(2-((((Z)-(1-(3-(trifluoromethyl)phenyl)ethylidene)amino)oxy)methyl)phenyl)acetate
CID 53627428
methyl (2E)-2-[2-[[(E)-1-(6-fluoro-1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 24970807
methyl (2E)-2-[2-[[(E)-1-(5-fluoro-1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 24970809
[(Z)-[2-methoxy-1-(2-prop-2-enylphenyl)ethylidene]amino] 2,3,4,5,6-pentafluorobenzoate
CID 11258053
methyl (2E)-2-methoxyimino-2-[2-methyl-6-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate
CID 11080338
methyl (2Z)-2-methoxyimino-2-[2-[[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate
CID 15376624

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[3-[(2,6-difluorophenyl)methoxyamino]buta-1,3-dienyl]phenyl]-2-methoxyiminoacetate?
The IUPAC name of methyl 2-[2-[3-[(2,6-difluorophenyl)methoxyamino]buta-1,3-dienyl]phenyl]-2-methoxyiminoacetate (CID 57003196) is methyl 2-[2-[3-[(2,6-difluorophenyl)methoxyamino]buta-1,3-dienyl]phenyl]-2-methoxyiminoacetate.
What is the SMILES notation for methyl 2-[2-[3-[(2,6-difluorophenyl)methoxyamino]buta-1,3-dienyl]phenyl]-2-methoxyiminoacetate?
The canonical SMILES for methyl 2-[2-[3-[(2,6-difluorophenyl)methoxyamino]buta-1,3-dienyl]phenyl]-2-methoxyiminoacetate is C=C(C=Cc1ccccc1C(=NOC)C(=O)OC)NOCc1c(F)cccc1F.
What is the InChIKey of methyl 2-[2-[3-[(2,6-difluorophenyl)methoxyamino]buta-1,3-dienyl]phenyl]-2-methoxyiminoacetate?
The InChIKey is IAFZYDDACCMPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2O4/c1-14(24-29-13-17-18(22)9-6-10-19(17)23)11-12-15-7-4-5-8-16(15)20(25-28-3)21(26)27-2/h4-12,24H,1,13H2,2-3H3.
What are the key properties of methyl 2-[2-[3-[(2,6-difluorophenyl)methoxyamino]buta-1,3-dienyl]phenyl]-2-methoxyiminoacetate?
methyl 2-[2-[3-[(2,6-difluorophenyl)methoxyamino]buta-1,3-dienyl]phenyl]-2-methoxyiminoacetate has a molecular weight of 402.40 g/mol, XLogP of 3.74, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[3-[(2,6-difluorophenyl)methoxyamino]buta-1,3-dienyl]phenyl]-2-methoxyiminoacetate is sourced from PubChem (CID 57003196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).