2-[4-[(E)-2-[7-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-phenylmethoxyphenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

C42H33F3N4O6S — CID 139329574

IUPAC2-[4-[(E)-2-[7-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-phenylmethoxyphenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1OC(c2ccccc2)(C(F)(F)F)C(/C=C/c2sc(/C=C/c3ccc(N(CCO)CCO)cc3OCc3ccccc3)c3c2OCCO3)=C1C#N
InChIInChI=1S/C42H33F3N4O6S/c43-42(44,45)41(31-9-5-2-6-10-31)34(33(26-48)38(55-41)30(24-46)25-47)14-16-37-40-39(52-21-22-53-40)36(56-37)15-12-29-11-13-32(49(17-19-50)18-20-51)23-35(29)54-27-28-7-3-1-4-8-28/h1-16,23,50-51H,17-22,27H2/b15-12+,16-14+
InChIKeyYVBCOMSXYAVWOA-GEUXYWKZSA-N
MW778.81 g/mol
LogP7.68
Rot. Bonds13

About 2-[4-[(E)-2-[7-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-phenylmethoxyphenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

2-[4-[(E)-2-[7-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-phenylmethoxyphenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (PubChem CID 139329574) has the molecular formula C42H33F3N4O6S and a molecular weight of 778.81 g/mol. Its IUPAC name is 2-[4-[(E)-2-[7-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-phenylmethoxyphenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[4-[(E)-2-[7-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-phenylmethoxyphenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
PubChem CID139329574
Molecular FormulaC42H33F3N4O6S
Molecular Weight778.81 g/mol
Exact Mass778.21
IUPAC Name2-[4-[(E)-2-[7-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-phenylmethoxyphenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1OC(c2ccccc2)(C(F)(F)F)C(/C=C/c2sc(/C=C/c3ccc(N(CCO)CCO)cc3OCc3ccccc3)c3c2OCCO3)=C1C#N
InChIInChI=1S/C42H33F3N4O6S/c43-42(44,45)41(31-9-5-2-6-10-31)34(33(26-48)38(55-41)30(24-46)25-47)14-16-37-40-39(52-21-22-53-40)36(56-37)15-12-29-11-13-32(49(17-19-50)18-20-51)23-35(29)54-27-28-7-3-1-4-8-28/h1-16,23,50-51H,17-22,27H2/b15-12+,16-14+
InChIKeyYVBCOMSXYAVWOA-GEUXYWKZSA-N
XLogP7.68
TPSA151.99 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500778.81
LogP ≤ 57.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-[4-[(E)-2-[7-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-phenylmethoxyphenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile 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 2-[4-[(E)-2-[7-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-phenylmethoxyphenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The IUPAC name of 2-[4-[(E)-2-[7-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-phenylmethoxyphenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (CID 139329574) is 2-[4-[(E)-2-[7-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-phenylmethoxyphenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[4-[(E)-2-[7-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-phenylmethoxyphenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[4-[(E)-2-[7-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-phenylmethoxyphenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is N#CC(C#N)=C1OC(c2ccccc2)(C(F)(F)F)C(/C=C/c2sc(/C=C/c3ccc(N(CCO)CCO)cc3OCc3ccccc3)c3c2OCCO3)=C1C#N.
What is the InChIKey of 2-[4-[(E)-2-[7-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-phenylmethoxyphenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The InChIKey is YVBCOMSXYAVWOA-GEUXYWKZSA-N. The full InChI is InChI=1S/C42H33F3N4O6S/c43-42(44,45)41(31-9-5-2-6-10-31)34(33(26-48)38(55-41)30(24-46)25-47)14-16-37-40-39(52-21-22-53-40)36(56-37)15-12-29-11-13-32(49(17-19-50)18-20-51)23-35(29)54-27-28-7-3-1-4-8-28/h1-16,23,50-51H,17-22,27H2/b15-12+,16-14+.
What are the key properties of 2-[4-[(E)-2-[7-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-phenylmethoxyphenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
2-[4-[(E)-2-[7-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-phenylmethoxyphenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile has a molecular weight of 778.81 g/mol, XLogP of 7.68, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-[7-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-phenylmethoxyphenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is sourced from PubChem (CID 139329574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).