3-N-(2,5-diethoxyphenyl)-2-N-(furan-2-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide

C23H26N2O6 — CID 654347

IUPAC3-N-(2,5-diethoxyphenyl)-2-N-(furan-2-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
SMILESCCOc1ccc(OCC)c(NC(=O)C2C3C=CC(O3)C2C(=O)NCc2ccco2)c1
InChIInChI=1S/C23H26N2O6/c1-3-28-14-7-8-17(29-4-2)16(12-14)25-23(27)21-19-10-9-18(31-19)20(21)22(26)24-13-15-6-5-11-30-15/h5-12,18-21H,3-4,13H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyYNYNFYUQBFGBCL-UHFFFAOYSA-N
MW426.47 g/mol
LogP2.90
Rot. Bonds9

About 3-N-(2,5-diethoxyphenyl)-2-N-(furan-2-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide

3-N-(2,5-diethoxyphenyl)-2-N-(furan-2-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide (PubChem CID 654347) has the molecular formula C23H26N2O6 and a molecular weight of 426.47 g/mol. Its IUPAC name is 3-N-(2,5-diethoxyphenyl)-2-N-(furan-2-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide.

Molecular Properties

Compound Name3-N-(2,5-diethoxyphenyl)-2-N-(furan-2-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
PubChem CID654347
Molecular FormulaC23H26N2O6
Molecular Weight426.47 g/mol
Exact Mass426.18
IUPAC Name3-N-(2,5-diethoxyphenyl)-2-N-(furan-2-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
SMILESCCOc1ccc(OCC)c(NC(=O)C2C3C=CC(O3)C2C(=O)NCc2ccco2)c1
InChIInChI=1S/C23H26N2O6/c1-3-28-14-7-8-17(29-4-2)16(12-14)25-23(27)21-19-10-9-18(31-19)20(21)22(26)24-13-15-6-5-11-30-15/h5-12,18-21H,3-4,13H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyYNYNFYUQBFGBCL-UHFFFAOYSA-N
XLogP2.90
TPSA99.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N-(2,5-diethoxyphenyl)-2-N-(furan-2-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide?
The IUPAC name of 3-N-(2,5-diethoxyphenyl)-2-N-(furan-2-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide (CID 654347) is 3-N-(2,5-diethoxyphenyl)-2-N-(furan-2-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide.
What is the SMILES notation for 3-N-(2,5-diethoxyphenyl)-2-N-(furan-2-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide?
The canonical SMILES for 3-N-(2,5-diethoxyphenyl)-2-N-(furan-2-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide is CCOc1ccc(OCC)c(NC(=O)C2C3C=CC(O3)C2C(=O)NCc2ccco2)c1.
What is the InChIKey of 3-N-(2,5-diethoxyphenyl)-2-N-(furan-2-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide?
The InChIKey is YNYNFYUQBFGBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O6/c1-3-28-14-7-8-17(29-4-2)16(12-14)25-23(27)21-19-10-9-18(31-19)20(21)22(26)24-13-15-6-5-11-30-15/h5-12,18-21H,3-4,13H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of 3-N-(2,5-diethoxyphenyl)-2-N-(furan-2-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide?
3-N-(2,5-diethoxyphenyl)-2-N-(furan-2-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide has a molecular weight of 426.47 g/mol, XLogP of 2.90, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2,5-diethoxyphenyl)-2-N-(furan-2-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide is sourced from PubChem (CID 654347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).