methyl 4-cyano-2-methyl-5-(4-phenoxybutanoylamino)furan-3-carboxylate

C18H18N2O5 — CID 108757360

IUPACmethyl 4-cyano-2-methyl-5-(4-phenoxybutanoylamino)furan-3-carboxylate
SMILESCOC(=O)c1c(C)oc(NC(=O)CCCOc2ccccc2)c1C#N
InChIInChI=1S/C18H18N2O5/c1-12-16(18(22)23-2)14(11-19)17(25-12)20-15(21)9-6-10-24-13-7-4-3-5-8-13/h3-5,7-8H,6,9-10H2,1-2H3,(H,20,21)
InChIKeyCWILDRUIPDSWLU-UHFFFAOYSA-N
MW342.35 g/mol
LogP3.04
Rot. Bonds7

About methyl 4-cyano-2-methyl-5-(4-phenoxybutanoylamino)furan-3-carboxylate

methyl 4-cyano-2-methyl-5-(4-phenoxybutanoylamino)furan-3-carboxylate (PubChem CID 108757360) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is methyl 4-cyano-2-methyl-5-(4-phenoxybutanoylamino)furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-cyano-2-methyl-5-(4-phenoxybutanoylamino)furan-3-carboxylate
PubChem CID108757360
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Namemethyl 4-cyano-2-methyl-5-(4-phenoxybutanoylamino)furan-3-carboxylate
SMILESCOC(=O)c1c(C)oc(NC(=O)CCCOc2ccccc2)c1C#N
InChIInChI=1S/C18H18N2O5/c1-12-16(18(22)23-2)14(11-19)17(25-12)20-15(21)9-6-10-24-13-7-4-3-5-8-13/h3-5,7-8H,6,9-10H2,1-2H3,(H,20,21)
InChIKeyCWILDRUIPDSWLU-UHFFFAOYSA-N
XLogP3.04
TPSA101.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[3-(2-chlorophenoxy)propanoylamino]-4-cyano-2-methylfuran-3-carboxylate
CID 108802316
diethyl 2-methyl-5-(4-phenoxybutanoylamino)furan-3,4-dicarboxylate
CID 108762203
methyl 5-acetamido-4-cyano-2-methylfuran-3-carboxylate
CID 108733946
methyl 5-[4-(2-bromo-4-tert-butylphenoxy)butanoylamino]-4-cyano-2-methylfuran-3-carboxylate
CID 108757356
methyl 4-cyano-2-methyl-5-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]furan-3-carboxylate
CID 108733987
methyl 4-cyano-2-methyl-5-(3-methylbutanoylamino)furan-3-carboxylate
CID 108757238
methyl 5-[(2-chlorobenzoyl)amino]-4-cyano-2-methylfuran-3-carboxylate
CID 108757254
methyl 4-cyano-5-[(2-fluorobenzoyl)amino]-2-methylfuran-3-carboxylate
CID 108757235
N-(3-cyano-4,5-diphenylfuran-2-yl)-3-(4-methylphenoxy)propanamide
CID 108802771
N-(3-cyano-4,5-dimethylfuran-2-yl)-2-[4-(2-phenoxyethyl)piperazin-1-yl]acetamide
CID 18135579
methyl 4-cyano-2-methyl-5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]furan-3-carboxylate
CID 108757311
ethyl 4-acetyl-2-[4-(4-methoxyphenoxy)butanoylamino]-5-methylfuran-3-carboxylate
CID 108763637

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-2-methyl-5-(4-phenoxybutanoylamino)furan-3-carboxylate?
The IUPAC name of methyl 4-cyano-2-methyl-5-(4-phenoxybutanoylamino)furan-3-carboxylate (CID 108757360) is methyl 4-cyano-2-methyl-5-(4-phenoxybutanoylamino)furan-3-carboxylate.
What is the SMILES notation for methyl 4-cyano-2-methyl-5-(4-phenoxybutanoylamino)furan-3-carboxylate?
The canonical SMILES for methyl 4-cyano-2-methyl-5-(4-phenoxybutanoylamino)furan-3-carboxylate is COC(=O)c1c(C)oc(NC(=O)CCCOc2ccccc2)c1C#N.
What is the InChIKey of methyl 4-cyano-2-methyl-5-(4-phenoxybutanoylamino)furan-3-carboxylate?
The InChIKey is CWILDRUIPDSWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-12-16(18(22)23-2)14(11-19)17(25-12)20-15(21)9-6-10-24-13-7-4-3-5-8-13/h3-5,7-8H,6,9-10H2,1-2H3,(H,20,21).
What are the key properties of methyl 4-cyano-2-methyl-5-(4-phenoxybutanoylamino)furan-3-carboxylate?
methyl 4-cyano-2-methyl-5-(4-phenoxybutanoylamino)furan-3-carboxylate has a molecular weight of 342.35 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-2-methyl-5-(4-phenoxybutanoylamino)furan-3-carboxylate is sourced from PubChem (CID 108757360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).