diethyl 5-[[2-(2,5-dimethylfuran-3-carbonyl)oxyacetyl]amino]benzene-1,3-dicarboxylate

C21H23NO8 — CID 2584527

IUPACdiethyl 5-[[2-(2,5-dimethylfuran-3-carbonyl)oxyacetyl]amino]benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(NC(=O)COC(=O)c2cc(C)oc2C)cc(C(=O)OCC)c1
InChIInChI=1S/C21H23NO8/c1-5-27-19(24)14-8-15(20(25)28-6-2)10-16(9-14)22-18(23)11-29-21(26)17-7-12(3)30-13(17)4/h7-10H,5-6,11H2,1-4H3,(H,22,23)
InChIKeyPTPCNWWFFWJHMB-UHFFFAOYSA-N
MW417.41 g/mol
LogP3.05
Rot. Bonds8

About diethyl 5-[[2-(2,5-dimethylfuran-3-carbonyl)oxyacetyl]amino]benzene-1,3-dicarboxylate

diethyl 5-[[2-(2,5-dimethylfuran-3-carbonyl)oxyacetyl]amino]benzene-1,3-dicarboxylate (PubChem CID 2584527) has the molecular formula C21H23NO8 and a molecular weight of 417.41 g/mol. Its IUPAC name is diethyl 5-[[2-(2,5-dimethylfuran-3-carbonyl)oxyacetyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[2-(2,5-dimethylfuran-3-carbonyl)oxyacetyl]amino]benzene-1,3-dicarboxylate
PubChem CID2584527
Molecular FormulaC21H23NO8
Molecular Weight417.41 g/mol
Exact Mass417.14
IUPAC Namediethyl 5-[[2-(2,5-dimethylfuran-3-carbonyl)oxyacetyl]amino]benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(NC(=O)COC(=O)c2cc(C)oc2C)cc(C(=O)OCC)c1
InChIInChI=1S/C21H23NO8/c1-5-27-19(24)14-8-15(20(25)28-6-2)10-16(9-14)22-18(23)11-29-21(26)17-7-12(3)30-13(17)4/h7-10H,5-6,11H2,1-4H3,(H,22,23)
InChIKeyPTPCNWWFFWJHMB-UHFFFAOYSA-N
XLogP3.05
TPSA121.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2,5-dimethylfuran-3-carboxylate
CID 2584334
diethyl 5-[[2-(2,4,5-trimethoxybenzoyl)oxyacetyl]amino]benzene-1,3-dicarboxylate
CID 3572922
[2-(3,4-dichloroanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 2584847
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 2584358
[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2,5-dimethylfuran-3-carboxylate
CID 2351220
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2,5-dimethylfuran-3-carboxylate
CID 8861610
[2-(2-carbamoylanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 7844551
[2-(2,6-dichloroanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 2361469
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 2584979
diethyl 5-[(2-bromoacetyl)amino]benzene-1,3-dicarboxylate
CID 60651216
[2-(2,4-dichloroanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 2435715
[2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 8860526

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[2-(2,5-dimethylfuran-3-carbonyl)oxyacetyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of diethyl 5-[[2-(2,5-dimethylfuran-3-carbonyl)oxyacetyl]amino]benzene-1,3-dicarboxylate (CID 2584527) is diethyl 5-[[2-(2,5-dimethylfuran-3-carbonyl)oxyacetyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for diethyl 5-[[2-(2,5-dimethylfuran-3-carbonyl)oxyacetyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for diethyl 5-[[2-(2,5-dimethylfuran-3-carbonyl)oxyacetyl]amino]benzene-1,3-dicarboxylate is CCOC(=O)c1cc(NC(=O)COC(=O)c2cc(C)oc2C)cc(C(=O)OCC)c1.
What is the InChIKey of diethyl 5-[[2-(2,5-dimethylfuran-3-carbonyl)oxyacetyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is PTPCNWWFFWJHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO8/c1-5-27-19(24)14-8-15(20(25)28-6-2)10-16(9-14)22-18(23)11-29-21(26)17-7-12(3)30-13(17)4/h7-10H,5-6,11H2,1-4H3,(H,22,23).
What are the key properties of diethyl 5-[[2-(2,5-dimethylfuran-3-carbonyl)oxyacetyl]amino]benzene-1,3-dicarboxylate?
diethyl 5-[[2-(2,5-dimethylfuran-3-carbonyl)oxyacetyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 417.41 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[2-(2,5-dimethylfuran-3-carbonyl)oxyacetyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 2584527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).