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-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

C37H31F3N4O6S — CID 139342145

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-methyl-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-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (PubChem CID 139342145) has the molecular formula C37H31F3N4O6S and a molecular weight of 716.74 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-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 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-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
• PubChem CID: 139342145
• Molecular Formula: C37H31F3N4O6S
• Molecular Weight: 716.74 g/mol
• Exact Mass: 716.19
• IUPAC Name: 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-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
• SMILES: CC1(C(F)(F)F)OC(=C(C#N)C#N)C(C#N)=C1/C=C/c1sc(/C=C/c2ccc(N(CCO)CCO)cc2OCc2ccccc2)c2c1OCCO2
• InChI: InChI=1S/C37H31F3N4O6S/c1-36(37(38,39)40)29(28(22-43)33(50-36)26(20-41)21-42)10-12-32-35-34(47-17-18-48-35)31(51-32)11-8-25-7-9-27(44(13-15-45)14-16-46)19-30(25)49-23-24-5-3-2-4-6-24/h2-12,19,45-46H,13-18,23H2,1H3/b11-8+,12-10+
• InChIKey: XDGVAVZBEYITIT-TXSAMIJNSA-N
• XLogP: 6.55
• TPSA: 151.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	716.74
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

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-methyl-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-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (CID 139342145) 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-methyl-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-methyl-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-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is CC1(C(F)(F)F)OC(=C(C#N)C#N)C(C#N)=C1/C=C/c1sc(/C=C/c2ccc(N(CCO)CCO)cc2OCc2ccccc2)c2c1OCCO2.

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-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?

The InChIKey is XDGVAVZBEYITIT-TXSAMIJNSA-N. The full InChI is InChI=1S/C37H31F3N4O6S/c1-36(37(38,39)40)29(28(22-43)33(50-36)26(20-41)21-42)10-12-32-35-34(47-17-18-48-35)31(51-32)11-8-25-7-9-27(44(13-15-45)14-16-46)19-30(25)49-23-24-5-3-2-4-6-24/h2-12,19,45-46H,13-18,23H2,1H3/b11-8+,12-10+.

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-methyl-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-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile has a molecular weight of 716.74 g/mol, XLogP of 6.55, 12 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-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is sourced from PubChem (CID 139342145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).