diethyl 2-methyl-5-(4-phenoxybutanoylamino)furan-3,4-dicarboxylate

C21H25NO7 — CID 108762203

IUPACdiethyl 2-methyl-5-(4-phenoxybutanoylamino)furan-3,4-dicarboxylate
SMILESCCOC(=O)c1c(C)oc(NC(=O)CCCOc2ccccc2)c1C(=O)OCC
InChIInChI=1S/C21H25NO7/c1-4-26-20(24)17-14(3)29-19(18(17)21(25)27-5-2)22-16(23)12-9-13-28-15-10-7-6-8-11-15/h6-8,10-11H,4-5,9,12-13H2,1-3H3,(H,22,23)
InChIKeyPPFKYUAEOWAEIG-UHFFFAOYSA-N
MW403.43 g/mol
LogP3.74
Rot. Bonds10

About diethyl 2-methyl-5-(4-phenoxybutanoylamino)furan-3,4-dicarboxylate

diethyl 2-methyl-5-(4-phenoxybutanoylamino)furan-3,4-dicarboxylate (PubChem CID 108762203) has the molecular formula C21H25NO7 and a molecular weight of 403.43 g/mol. Its IUPAC name is diethyl 2-methyl-5-(4-phenoxybutanoylamino)furan-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-methyl-5-(4-phenoxybutanoylamino)furan-3,4-dicarboxylate
PubChem CID108762203
Molecular FormulaC21H25NO7
Molecular Weight403.43 g/mol
Exact Mass403.16
IUPAC Namediethyl 2-methyl-5-(4-phenoxybutanoylamino)furan-3,4-dicarboxylate
SMILESCCOC(=O)c1c(C)oc(NC(=O)CCCOc2ccccc2)c1C(=O)OCC
InChIInChI=1S/C21H25NO7/c1-4-26-20(24)17-14(3)29-19(18(17)21(25)27-5-2)22-16(23)12-9-13-28-15-10-7-6-8-11-15/h6-8,10-11H,4-5,9,12-13H2,1-3H3,(H,22,23)
InChIKeyPPFKYUAEOWAEIG-UHFFFAOYSA-N
XLogP3.74
TPSA104.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-5-methylfuran-3,4-dicarboxylate
CID 108762202
ethyl 4-acetyl-2-[4-(4-methoxyphenoxy)butanoylamino]-5-methylfuran-3-carboxylate
CID 108763637
ethyl 4-acetyl-5-methyl-2-(4-naphthalen-2-yloxybutanoylamino)furan-3-carboxylate
CID 108763630
ethyl 4-carbamoyl-2-methyl-5-[(2-phenoxyacetyl)amino]furan-3-carboxylate
CID 108733676
ethyl 4-acetyl-5-methyl-2-[3-(4-methylphenoxy)propanoylamino]furan-3-carboxylate
CID 108802798
methyl 4-cyano-2-methyl-5-(4-phenoxybutanoylamino)furan-3-carboxylate
CID 108757360
ethyl 4-carbamoyl-2-methyl-5-[(5-oxo-5-phenylpentanoyl)amino]furan-3-carboxylate
CID 108733760
diethyl 2-(3,3-diphenylpropanoylamino)-5-methylfuran-3,4-dicarboxylate
CID 108739525
ethyl 4-acetyl-2-[(2-benzamidoacetyl)amino]-5-methylfuran-3-carboxylate
CID 108763529
diethyl 2-methyl-5-(3-quinolin-2-ylsulfanylpropanoylamino)furan-3,4-dicarboxylate
CID 39765919
diethyl 2-[(2-cyanoacetyl)amino]-5-methylfuran-3,4-dicarboxylate
CID 108762117
diethyl 3-methyl-5-(3-phenoxypropanoylamino)thiophene-2,4-dicarboxylate
CID 1050664

Frequently Asked Questions

What is the IUPAC name of diethyl 2-methyl-5-(4-phenoxybutanoylamino)furan-3,4-dicarboxylate?
The IUPAC name of diethyl 2-methyl-5-(4-phenoxybutanoylamino)furan-3,4-dicarboxylate (CID 108762203) is diethyl 2-methyl-5-(4-phenoxybutanoylamino)furan-3,4-dicarboxylate.
What is the SMILES notation for diethyl 2-methyl-5-(4-phenoxybutanoylamino)furan-3,4-dicarboxylate?
The canonical SMILES for diethyl 2-methyl-5-(4-phenoxybutanoylamino)furan-3,4-dicarboxylate is CCOC(=O)c1c(C)oc(NC(=O)CCCOc2ccccc2)c1C(=O)OCC.
What is the InChIKey of diethyl 2-methyl-5-(4-phenoxybutanoylamino)furan-3,4-dicarboxylate?
The InChIKey is PPFKYUAEOWAEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO7/c1-4-26-20(24)17-14(3)29-19(18(17)21(25)27-5-2)22-16(23)12-9-13-28-15-10-7-6-8-11-15/h6-8,10-11H,4-5,9,12-13H2,1-3H3,(H,22,23).
What are the key properties of diethyl 2-methyl-5-(4-phenoxybutanoylamino)furan-3,4-dicarboxylate?
diethyl 2-methyl-5-(4-phenoxybutanoylamino)furan-3,4-dicarboxylate has a molecular weight of 403.43 g/mol, XLogP of 3.74, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methyl-5-(4-phenoxybutanoylamino)furan-3,4-dicarboxylate is sourced from PubChem (CID 108762203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).