3-[[5-[2-[4-(2-cyanoethenoxy)-2,3,7,8-tetrahydrofuro[2,3-g][1]benzofuran-5-yl]propan-2-yl]-2,3,7,8-tetrahydrofuro[2,3-g][1]benzofuran-4-yl]oxy]prop-2-enenitrile

C29H26N2O6 — CID 70378954

IUPAC3-[[5-[2-[4-(2-cyanoethenoxy)-2,3,7,8-tetrahydrofuro[2,3-g][1]benzofuran-5-yl]propan-2-yl]-2,3,7,8-tetrahydrofuro[2,3-g][1]benzofuran-4-yl]oxy]prop-2-enenitrile
SMILESCC(C)(c1c(OC=CC#N)c2c(c3c1OCC3)OCC2)c1c(OC=CC#N)c2c(c3c1OCC3)OCC2
InChIInChI=1S/C29H26N2O6/c1-29(2,21-25(32-11-3-9-30)17-5-13-34-23(17)19-7-15-36-27(19)21)22-26(33-12-4-10-31)18-6-14-35-24(18)20-8-16-37-28(20)22/h3-4,11-12H,5-8,13-16H2,1-2H3
InChIKeyDLWUEGXRVCWJRI-UHFFFAOYSA-N
MW498.54 g/mol
LogP4.58
Rot. Bonds6

About 3-[[5-[2-[4-(2-cyanoethenoxy)-2,3,7,8-tetrahydrofuro[2,3-g][1]benzofuran-5-yl]propan-2-yl]-2,3,7,8-tetrahydrofuro[2,3-g][1]benzofuran-4-yl]oxy]prop-2-enenitrile

3-[[5-[2-[4-(2-cyanoethenoxy)-2,3,7,8-tetrahydrofuro[2,3-g][1]benzofuran-5-yl]propan-2-yl]-2,3,7,8-tetrahydrofuro[2,3-g][1]benzofuran-4-yl]oxy]prop-2-enenitrile (PubChem CID 70378954) has the molecular formula C29H26N2O6 and a molecular weight of 498.54 g/mol. Its IUPAC name is 3-[[5-[2-[4-(2-cyanoethenoxy)-2,3,7,8-tetrahydrofuro[2,3-g][1]benzofuran-5-yl]propan-2-yl]-2,3,7,8-tetrahydrofuro[2,3-g][1]benzofuran-4-yl]oxy]prop-2-enenitrile.

Molecular Properties

Compound Name3-[[5-[2-[4-(2-cyanoethenoxy)-2,3,7,8-tetrahydrofuro[2,3-g][1]benzofuran-5-yl]propan-2-yl]-2,3,7,8-tetrahydrofuro[2,3-g][1]benzofuran-4-yl]oxy]prop-2-enenitrile
PubChem CID70378954
Molecular FormulaC29H26N2O6
Molecular Weight498.54 g/mol
Exact Mass498.18
IUPAC Name3-[[5-[2-[4-(2-cyanoethenoxy)-2,3,7,8-tetrahydrofuro[2,3-g][1]benzofuran-5-yl]propan-2-yl]-2,3,7,8-tetrahydrofuro[2,3-g][1]benzofuran-4-yl]oxy]prop-2-enenitrile
SMILESCC(C)(c1c(OC=CC#N)c2c(c3c1OCC3)OCC2)c1c(OC=CC#N)c2c(c3c1OCC3)OCC2
InChIInChI=1S/C29H26N2O6/c1-29(2,21-25(32-11-3-9-30)17-5-13-34-23(17)19-7-15-36-27(19)21)22-26(33-12-4-10-31)18-6-14-35-24(18)20-8-16-37-28(20)22/h3-4,11-12H,5-8,13-16H2,1-2H3
InChIKeyDLWUEGXRVCWJRI-UHFFFAOYSA-N
XLogP4.58
TPSA102.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 3-[[5-[2-[4-(2-cyanoethenoxy)-2,3,7,8-tetrahydrofuro[2,3-g][1]benzofuran-5-yl]propan-2-yl]-2,3,7,8-tetrahydrofuro[2,3-g][1]benzofuran-4-yl]oxy]prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[2-[4-(2-cyanoethenoxy)-2,3,7,8-tetrahydrofuro[2,3-g][1]benzofuran-5-yl]propan-2-yl]-2,3,7,8-tetrahydrofuro[2,3-g][1]benzofuran-4-yl]oxy]prop-2-enenitrile?
The IUPAC name of 3-[[5-[2-[4-(2-cyanoethenoxy)-2,3,7,8-tetrahydrofuro[2,3-g][1]benzofuran-5-yl]propan-2-yl]-2,3,7,8-tetrahydrofuro[2,3-g][1]benzofuran-4-yl]oxy]prop-2-enenitrile (CID 70378954) is 3-[[5-[2-[4-(2-cyanoethenoxy)-2,3,7,8-tetrahydrofuro[2,3-g][1]benzofuran-5-yl]propan-2-yl]-2,3,7,8-tetrahydrofuro[2,3-g][1]benzofuran-4-yl]oxy]prop-2-enenitrile.
What is the SMILES notation for 3-[[5-[2-[4-(2-cyanoethenoxy)-2,3,7,8-tetrahydrofuro[2,3-g][1]benzofuran-5-yl]propan-2-yl]-2,3,7,8-tetrahydrofuro[2,3-g][1]benzofuran-4-yl]oxy]prop-2-enenitrile?
The canonical SMILES for 3-[[5-[2-[4-(2-cyanoethenoxy)-2,3,7,8-tetrahydrofuro[2,3-g][1]benzofuran-5-yl]propan-2-yl]-2,3,7,8-tetrahydrofuro[2,3-g][1]benzofuran-4-yl]oxy]prop-2-enenitrile is CC(C)(c1c(OC=CC#N)c2c(c3c1OCC3)OCC2)c1c(OC=CC#N)c2c(c3c1OCC3)OCC2.
What is the InChIKey of 3-[[5-[2-[4-(2-cyanoethenoxy)-2,3,7,8-tetrahydrofuro[2,3-g][1]benzofuran-5-yl]propan-2-yl]-2,3,7,8-tetrahydrofuro[2,3-g][1]benzofuran-4-yl]oxy]prop-2-enenitrile?
The InChIKey is DLWUEGXRVCWJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O6/c1-29(2,21-25(32-11-3-9-30)17-5-13-34-23(17)19-7-15-36-27(19)21)22-26(33-12-4-10-31)18-6-14-35-24(18)20-8-16-37-28(20)22/h3-4,11-12H,5-8,13-16H2,1-2H3.
What are the key properties of 3-[[5-[2-[4-(2-cyanoethenoxy)-2,3,7,8-tetrahydrofuro[2,3-g][1]benzofuran-5-yl]propan-2-yl]-2,3,7,8-tetrahydrofuro[2,3-g][1]benzofuran-4-yl]oxy]prop-2-enenitrile?
3-[[5-[2-[4-(2-cyanoethenoxy)-2,3,7,8-tetrahydrofuro[2,3-g][1]benzofuran-5-yl]propan-2-yl]-2,3,7,8-tetrahydrofuro[2,3-g][1]benzofuran-4-yl]oxy]prop-2-enenitrile has a molecular weight of 498.54 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[2-[4-(2-cyanoethenoxy)-2,3,7,8-tetrahydrofuro[2,3-g][1]benzofuran-5-yl]propan-2-yl]-2,3,7,8-tetrahydrofuro[2,3-g][1]benzofuran-4-yl]oxy]prop-2-enenitrile is sourced from PubChem (CID 70378954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).