methyl (1E)-N-methoxy-2-[2-[[(3E)-3-methoxyimino-1-benzofuran-6-yl]oxymethyl]phenyl]ethanimidate

C20H22N2O5 — CID 11760424

IUPACmethyl (1E)-N-methoxy-2-[2-[[(3E)-3-methoxyimino-1-benzofuran-6-yl]oxymethyl]phenyl]ethanimidate
SMILESCO/N=C(\Cc1ccccc1COc1ccc2c(c1)OC/C2=N/OC)OC
InChIInChI=1S/C20H22N2O5/c1-23-20(22-25-3)10-14-6-4-5-7-15(14)12-26-16-8-9-17-18(21-24-2)13-27-19(17)11-16/h4-9,11H,10,12-13H2,1-3H3/b21-18-,22-20+
InChIKeyOTFAMTYVCPZLDJ-XHINFCROSA-N
MW370.41 g/mol
LogP3.16
Rot. Bonds7

About methyl (1E)-N-methoxy-2-[2-[[(3E)-3-methoxyimino-1-benzofuran-6-yl]oxymethyl]phenyl]ethanimidate

methyl (1E)-N-methoxy-2-[2-[[(3E)-3-methoxyimino-1-benzofuran-6-yl]oxymethyl]phenyl]ethanimidate (PubChem CID 11760424) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is methyl (1E)-N-methoxy-2-[2-[[(3E)-3-methoxyimino-1-benzofuran-6-yl]oxymethyl]phenyl]ethanimidate.

Molecular Properties

Compound Namemethyl (1E)-N-methoxy-2-[2-[[(3E)-3-methoxyimino-1-benzofuran-6-yl]oxymethyl]phenyl]ethanimidate
PubChem CID11760424
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Namemethyl (1E)-N-methoxy-2-[2-[[(3E)-3-methoxyimino-1-benzofuran-6-yl]oxymethyl]phenyl]ethanimidate
SMILESCO/N=C(\Cc1ccccc1COc1ccc2c(c1)OC/C2=N/OC)OC
InChIInChI=1S/C20H22N2O5/c1-23-20(22-25-3)10-14-6-4-5-7-15(14)12-26-16-8-9-17-18(21-24-2)13-27-19(17)11-16/h4-9,11H,10,12-13H2,1-3H3/b21-18-,22-20+
InChIKeyOTFAMTYVCPZLDJ-XHINFCROSA-N
XLogP3.16
TPSA70.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

methyl (2E)-2-methoxyimino-2-[2-[(3-methoxyimino-1-benzofuran-6-yl)oxymethyl]phenyl]acetate
CID 142645481
(2E)-2-methoxyimino-N-methyl-2-[2-[(3-oxo-1-benzofuran-6-yl)oxymethyl]phenyl]acetamide
CID 22457454
(NZ)-N-[6-[(5-fluoro-2-methylphenyl)methoxy]-1-benzofuran-3-ylidene]hydroxylamine
CID 105371902
N-[6-(2-phenoxyethoxy)-1-benzofuran-3-ylidene]hydroxylamine
CID 76985153
N-[6-(2-methylpropoxy)-1-benzofuran-3-ylidene]hydroxylamine
CID 76985192
1-[2-[[(3E)-3-hydroxyimino-1-benzofuran-6-yl]oxy]ethyl]pyridin-2-one
CID 82898969
6-[2-hydroxy-3-[(2-methoxyphenyl)methoxy]propoxy]-1-benzofuran-3-one
CID 167926452
N-[6-(2,2,2-trifluoroethoxy)-1-benzofuran-3-ylidene]hydroxylamine
CID 76985114
4-[(3-hydroxyimino-1-benzofuran-6-yl)oxymethyl]benzonitrile
CID 76985092
N-[(Z)-(6-methoxy-1-benzofuran-3-ylidene)amino]-2-(2-methylphenoxy)acetamide
CID 90481683
(3E)-3-methoxyimino-7-methyl-1-benzofuran-6-ol
CID 136649683
4-methyl-7-(naphthalen-1-ylmethoxy)-2H-chromen-2-ol
CID 90887876

Frequently Asked Questions

What is the IUPAC name of methyl (1E)-N-methoxy-2-[2-[[(3E)-3-methoxyimino-1-benzofuran-6-yl]oxymethyl]phenyl]ethanimidate?
The IUPAC name of methyl (1E)-N-methoxy-2-[2-[[(3E)-3-methoxyimino-1-benzofuran-6-yl]oxymethyl]phenyl]ethanimidate (CID 11760424) is methyl (1E)-N-methoxy-2-[2-[[(3E)-3-methoxyimino-1-benzofuran-6-yl]oxymethyl]phenyl]ethanimidate.
What is the SMILES notation for methyl (1E)-N-methoxy-2-[2-[[(3E)-3-methoxyimino-1-benzofuran-6-yl]oxymethyl]phenyl]ethanimidate?
The canonical SMILES for methyl (1E)-N-methoxy-2-[2-[[(3E)-3-methoxyimino-1-benzofuran-6-yl]oxymethyl]phenyl]ethanimidate is CO/N=C(\Cc1ccccc1COc1ccc2c(c1)OC/C2=N/OC)OC.
What is the InChIKey of methyl (1E)-N-methoxy-2-[2-[[(3E)-3-methoxyimino-1-benzofuran-6-yl]oxymethyl]phenyl]ethanimidate?
The InChIKey is OTFAMTYVCPZLDJ-XHINFCROSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-23-20(22-25-3)10-14-6-4-5-7-15(14)12-26-16-8-9-17-18(21-24-2)13-27-19(17)11-16/h4-9,11H,10,12-13H2,1-3H3/b21-18-,22-20+.
What are the key properties of methyl (1E)-N-methoxy-2-[2-[[(3E)-3-methoxyimino-1-benzofuran-6-yl]oxymethyl]phenyl]ethanimidate?
methyl (1E)-N-methoxy-2-[2-[[(3E)-3-methoxyimino-1-benzofuran-6-yl]oxymethyl]phenyl]ethanimidate has a molecular weight of 370.41 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1E)-N-methoxy-2-[2-[[(3E)-3-methoxyimino-1-benzofuran-6-yl]oxymethyl]phenyl]ethanimidate is sourced from PubChem (CID 11760424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).