methyl 5-[[2-ethoxy-4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenoxy]methyl]furan-2-carboxylate

C18H18N4O5 — CID 9014367

IUPACmethyl 5-[[2-ethoxy-4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenoxy]methyl]furan-2-carboxylate
SMILESCCOc1cc(/C=N\n2cnnc2)ccc1OCc1ccc(C(=O)OC)o1
InChIInChI=1S/C18H18N4O5/c1-3-25-17-8-13(9-21-22-11-19-20-12-22)4-6-15(17)26-10-14-5-7-16(27-14)18(23)24-2/h4-9,11-12H,3,10H2,1-2H3/b21-9-
InChIKeyGVCNQMREWLKVNJ-NKVSQWTQSA-N
MW370.37 g/mol
LogP2.52
Rot. Bonds8

About methyl 5-[[2-ethoxy-4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenoxy]methyl]furan-2-carboxylate

methyl 5-[[2-ethoxy-4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenoxy]methyl]furan-2-carboxylate (PubChem CID 9014367) has the molecular formula C18H18N4O5 and a molecular weight of 370.37 g/mol. Its IUPAC name is methyl 5-[[2-ethoxy-4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenoxy]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2-ethoxy-4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenoxy]methyl]furan-2-carboxylate
PubChem CID9014367
Molecular FormulaC18H18N4O5
Molecular Weight370.37 g/mol
Exact Mass370.13
IUPAC Namemethyl 5-[[2-ethoxy-4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenoxy]methyl]furan-2-carboxylate
SMILESCCOc1cc(/C=N\n2cnnc2)ccc1OCc1ccc(C(=O)OC)o1
InChIInChI=1S/C18H18N4O5/c1-3-25-17-8-13(9-21-22-11-19-20-12-22)4-6-15(17)26-10-14-5-7-16(27-14)18(23)24-2/h4-9,11-12H,3,10H2,1-2H3/b21-9-
InChIKeyGVCNQMREWLKVNJ-NKVSQWTQSA-N
XLogP2.52
TPSA100.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl 5-[[2-ethoxy-4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenoxy]methyl]furan-2-carboxylate with MolForge

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Related Compounds

5-[[2-ethoxy-4-(1,2,4-triazol-4-yliminomethyl)phenoxy]methyl]furan-2-carboxylic acid
CID 3903911
methyl 5-[(2-ethoxy-4-methanehydrazonoylphenoxy)methyl]furan-2-carboxylate
CID 78678985
5-[[2-methoxy-4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenoxy]methyl]furan-2-carboxylic acid
CID 6288190
methyl 5-[[2-ethoxy-4-[(Z)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenoxy]methyl]furan-2-carboxylate
CID 9058526
(E)-1-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 6864581
methyl 5-[[2-ethoxy-4-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylate
CID 19660225
(E)-1-(4-ethoxy-3-methoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 6858880
methyl 5-[[2-ethoxy-4-[(E)-[(3S)-3-methyl-2-oxocyclohexylidene]methyl]phenoxy]methyl]furan-2-carboxylate
CID 9028845
methyl 5-[[2-ethoxy-4-[(Z)-[(2-methylimidazo[1,2-a]pyridine-3-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylate
CID 40834705
ethyl 5-[(2-ethoxy-4-formylphenoxy)methyl]furan-2-carboxylate
CID 28913579
methyl 5-[[4-[(E)-[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]methyl]furan-2-carboxylate
CID 16553494
methyl 5-[[2-methoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenoxy]methyl]furan-2-carboxylate
CID 17026335

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-ethoxy-4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenoxy]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[2-ethoxy-4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenoxy]methyl]furan-2-carboxylate (CID 9014367) is methyl 5-[[2-ethoxy-4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenoxy]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[2-ethoxy-4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenoxy]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[2-ethoxy-4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenoxy]methyl]furan-2-carboxylate is CCOc1cc(/C=N\n2cnnc2)ccc1OCc1ccc(C(=O)OC)o1.
What is the InChIKey of methyl 5-[[2-ethoxy-4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenoxy]methyl]furan-2-carboxylate?
The InChIKey is GVCNQMREWLKVNJ-NKVSQWTQSA-N. The full InChI is InChI=1S/C18H18N4O5/c1-3-25-17-8-13(9-21-22-11-19-20-12-22)4-6-15(17)26-10-14-5-7-16(27-14)18(23)24-2/h4-9,11-12H,3,10H2,1-2H3/b21-9-.
What are the key properties of methyl 5-[[2-ethoxy-4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenoxy]methyl]furan-2-carboxylate?
methyl 5-[[2-ethoxy-4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenoxy]methyl]furan-2-carboxylate has a molecular weight of 370.37 g/mol, XLogP of 2.52, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-ethoxy-4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenoxy]methyl]furan-2-carboxylate is sourced from PubChem (CID 9014367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).