methyl N-[2-[[(E)-1-(5-fluoro-1-benzofuran-2-yl)ethylideneamino]oxymethyl]phenyl]-N-methoxycarbamate

C20H19FN2O5 — CID 172964281

IUPACmethyl N-[2-[[(E)-1-(5-fluoro-1-benzofuran-2-yl)ethylideneamino]oxymethyl]phenyl]-N-methoxycarbamate
SMILESCOC(=O)N(OC)c1ccccc1CO/N=C(\C)c1cc2cc(F)ccc2o1
InChIInChI=1S/C20H19FN2O5/c1-13(19-11-15-10-16(21)8-9-18(15)28-19)22-27-12-14-6-4-5-7-17(14)23(26-3)20(24)25-2/h4-11H,12H2,1-3H3/b22-13+
InChIKeyQMICTSKNINKNMN-LPYMAVHISA-N
MW386.38 g/mol
LogP4.65
Rot. Bonds6

About methyl N-[2-[[(E)-1-(5-fluoro-1-benzofuran-2-yl)ethylideneamino]oxymethyl]phenyl]-N-methoxycarbamate

methyl N-[2-[[(E)-1-(5-fluoro-1-benzofuran-2-yl)ethylideneamino]oxymethyl]phenyl]-N-methoxycarbamate (PubChem CID 172964281) has the molecular formula C20H19FN2O5 and a molecular weight of 386.38 g/mol. Its IUPAC name is methyl N-[2-[[(E)-1-(5-fluoro-1-benzofuran-2-yl)ethylideneamino]oxymethyl]phenyl]-N-methoxycarbamate.

Molecular Properties

Compound Namemethyl N-[2-[[(E)-1-(5-fluoro-1-benzofuran-2-yl)ethylideneamino]oxymethyl]phenyl]-N-methoxycarbamate
PubChem CID172964281
Molecular FormulaC20H19FN2O5
Molecular Weight386.38 g/mol
Exact Mass386.13
IUPAC Namemethyl N-[2-[[(E)-1-(5-fluoro-1-benzofuran-2-yl)ethylideneamino]oxymethyl]phenyl]-N-methoxycarbamate
SMILESCOC(=O)N(OC)c1ccccc1CO/N=C(\C)c1cc2cc(F)ccc2o1
InChIInChI=1S/C20H19FN2O5/c1-13(19-11-15-10-16(21)8-9-18(15)28-19)22-27-12-14-6-4-5-7-17(14)23(26-3)20(24)25-2/h4-11H,12H2,1-3H3/b22-13+
InChIKeyQMICTSKNINKNMN-LPYMAVHISA-N
XLogP4.65
TPSA73.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.38
LogP ≤ 54.65
H-Bond Donors ≤ 50
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'}

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Related Compounds

methyl N-methoxy-N-[2-[[(E)-1-phenylethylideneamino]oxymethyl]phenyl]carbamate
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methyl N-[2-[[1-(3,5-dichlorophenyl)ethylideneamino]oxymethyl]phenyl]-N-methoxycarbamate
CID 54149185
methyl N-[2-[[1-(1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-N-methoxycarbamate
CID 141106557
1-(1-benzofuran-2-yl)-N-[[4-[[1-(1-benzofuran-2-yl)ethylideneamino]oxymethyl]phenyl]methoxy]ethanimine
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(E)-1-(1-benzofuran-2-yl)-N-[(2,6-difluorophenyl)methoxy]ethanimine
CID 139086407
methyl N-methoxycarbonyl-N-[2-[[(E)-1-(3-methylphenyl)ethylideneamino]oxymethyl]phenyl]carbamate
CID 20667648
methyl N-[2-[[1-(4-bromophenyl)ethylideneamino]oxymethyl]phenyl]-N-methoxycarbonylcarbamate
CID 54110696
1-(5-fluoro-1-benzofuran-2-yl)propan-1-one
CID 65426130
3-[(E)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]chromen-2-one
CID 177375369
2-(4-aminophenyl)-1-(5-fluoro-1-benzofuran-2-yl)ethanone
CID 114736180
2-[1-(1-benzofuran-2-yl)ethylideneamino]oxy-N-(2,3,4-trifluorophenyl)acetamide
CID 4008216

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[[(E)-1-(5-fluoro-1-benzofuran-2-yl)ethylideneamino]oxymethyl]phenyl]-N-methoxycarbamate?
The IUPAC name of methyl N-[2-[[(E)-1-(5-fluoro-1-benzofuran-2-yl)ethylideneamino]oxymethyl]phenyl]-N-methoxycarbamate (CID 172964281) is methyl N-[2-[[(E)-1-(5-fluoro-1-benzofuran-2-yl)ethylideneamino]oxymethyl]phenyl]-N-methoxycarbamate.
What is the SMILES notation for methyl N-[2-[[(E)-1-(5-fluoro-1-benzofuran-2-yl)ethylideneamino]oxymethyl]phenyl]-N-methoxycarbamate?
The canonical SMILES for methyl N-[2-[[(E)-1-(5-fluoro-1-benzofuran-2-yl)ethylideneamino]oxymethyl]phenyl]-N-methoxycarbamate is COC(=O)N(OC)c1ccccc1CO/N=C(\C)c1cc2cc(F)ccc2o1.
What is the InChIKey of methyl N-[2-[[(E)-1-(5-fluoro-1-benzofuran-2-yl)ethylideneamino]oxymethyl]phenyl]-N-methoxycarbamate?
The InChIKey is QMICTSKNINKNMN-LPYMAVHISA-N. The full InChI is InChI=1S/C20H19FN2O5/c1-13(19-11-15-10-16(21)8-9-18(15)28-19)22-27-12-14-6-4-5-7-17(14)23(26-3)20(24)25-2/h4-11H,12H2,1-3H3/b22-13+.
What are the key properties of methyl N-[2-[[(E)-1-(5-fluoro-1-benzofuran-2-yl)ethylideneamino]oxymethyl]phenyl]-N-methoxycarbamate?
methyl N-[2-[[(E)-1-(5-fluoro-1-benzofuran-2-yl)ethylideneamino]oxymethyl]phenyl]-N-methoxycarbamate has a molecular weight of 386.38 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[[(E)-1-(5-fluoro-1-benzofuran-2-yl)ethylideneamino]oxymethyl]phenyl]-N-methoxycarbamate is sourced from PubChem (CID 172964281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).