diethyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-5-methylfuran-3,4-dicarboxylate

C25H33NO7 — CID 108762202

IUPACdiethyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-5-methylfuran-3,4-dicarboxylate
SMILESCCOC(=O)c1c(C)oc(NC(=O)CCCOc2ccc(C(C)(C)C)cc2)c1C(=O)OCC
InChIInChI=1S/C25H33NO7/c1-7-30-23(28)20-16(3)33-22(21(20)24(29)31-8-2)26-19(27)10-9-15-32-18-13-11-17(12-14-18)25(4,5)6/h11-14H,7-10,15H2,1-6H3,(H,26,27)
InChIKeyNBLWNDVOHIAGLR-UHFFFAOYSA-N
MW459.54 g/mol
LogP5.04
Rot. Bonds10

About diethyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-5-methylfuran-3,4-dicarboxylate

diethyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-5-methylfuran-3,4-dicarboxylate (PubChem CID 108762202) has the molecular formula C25H33NO7 and a molecular weight of 459.54 g/mol. Its IUPAC name is diethyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-5-methylfuran-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-5-methylfuran-3,4-dicarboxylate
PubChem CID108762202
Molecular FormulaC25H33NO7
Molecular Weight459.54 g/mol
Exact Mass459.23
IUPAC Namediethyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-5-methylfuran-3,4-dicarboxylate
SMILESCCOC(=O)c1c(C)oc(NC(=O)CCCOc2ccc(C(C)(C)C)cc2)c1C(=O)OCC
InChIInChI=1S/C25H33NO7/c1-7-30-23(28)20-16(3)33-22(21(20)24(29)31-8-2)26-19(27)10-9-15-32-18-13-11-17(12-14-18)25(4,5)6/h11-14H,7-10,15H2,1-6H3,(H,26,27)
InChIKeyNBLWNDVOHIAGLR-UHFFFAOYSA-N
XLogP5.04
TPSA104.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.54
LogP ≤ 55.04
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-methyl-5-(4-phenoxybutanoylamino)furan-3,4-dicarboxylate
CID 108762203
ethyl 4-acetyl-2-[4-(4-methoxyphenoxy)butanoylamino]-5-methylfuran-3-carboxylate
CID 108763637
ethyl 4-acetyl-5-methyl-2-[3-(4-methylphenoxy)propanoylamino]furan-3-carboxylate
CID 108802798
ethyl 4-acetyl-5-methyl-2-(4-naphthalen-2-yloxybutanoylamino)furan-3-carboxylate
CID 108763630
diethyl 5-[4-(4-tert-butylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 2790648
ethyl 4-acetyl-2-[[2-(4-tert-butylphenyl)sulfanylacetyl]amino]-5-methylfuran-3-carboxylate
CID 8600996
diethyl 2-acetamido-5-methylfuran-3,4-dicarboxylate
CID 108739453
N-(4-butoxyphenyl)-4-(4-tert-butylphenoxy)butanamide
CID 19173570
ethyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 19184052
diethyl 2-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]-5-methylfuran-3,4-dicarboxylate
CID 108762186
ethyl 4-carbamoyl-2-methyl-5-[(2-phenoxyacetyl)amino]furan-3-carboxylate
CID 108733676
propyl 4-[4-(4-tert-butylphenoxy)butanoylamino]benzoate
CID 19173583

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-5-methylfuran-3,4-dicarboxylate?
The IUPAC name of diethyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-5-methylfuran-3,4-dicarboxylate (CID 108762202) is diethyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-5-methylfuran-3,4-dicarboxylate.
What is the SMILES notation for diethyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-5-methylfuran-3,4-dicarboxylate?
The canonical SMILES for diethyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-5-methylfuran-3,4-dicarboxylate is CCOC(=O)c1c(C)oc(NC(=O)CCCOc2ccc(C(C)(C)C)cc2)c1C(=O)OCC.
What is the InChIKey of diethyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-5-methylfuran-3,4-dicarboxylate?
The InChIKey is NBLWNDVOHIAGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO7/c1-7-30-23(28)20-16(3)33-22(21(20)24(29)31-8-2)26-19(27)10-9-15-32-18-13-11-17(12-14-18)25(4,5)6/h11-14H,7-10,15H2,1-6H3,(H,26,27).
What are the key properties of diethyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-5-methylfuran-3,4-dicarboxylate?
diethyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-5-methylfuran-3,4-dicarboxylate has a molecular weight of 459.54 g/mol, XLogP of 5.04, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-5-methylfuran-3,4-dicarboxylate is sourced from PubChem (CID 108762202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).