2-[4-[(E)-2-[7-[(E)-2-[4-[bis(4-hydroxybutyl)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

C46H41F3N4O6S — CID 139342096

IUPAC2-[4-[(E)-2-[7-[(E)-2-[4-[bis(4-hydroxybutyl)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(CCCCO)CCCCO)cc3OCc3ccccc3)c3c2OCCO3)=C1C#N
InChIInChI=1S/C46H41F3N4O6S/c47-46(48,49)45(35-13-5-2-6-14-35)38(37(30-52)42(59-45)34(28-50)29-51)18-20-41-44-43(56-25-26-57-44)40(60-41)19-16-33-15-17-36(53(21-7-9-23-54)22-8-10-24-55)27-39(33)58-31-32-11-3-1-4-12-32/h1-6,11-20,27,54-55H,7-10,21-26,31H2/b19-16+,20-18+
InChIKeyVDVJEWFEVDGKNM-LUJNFERBSA-N
MW834.92 g/mol
LogP9.24
Rot. Bonds17

About 2-[4-[(E)-2-[7-[(E)-2-[4-[bis(4-hydroxybutyl)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(4-hydroxybutyl)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 139342096) has the molecular formula C46H41F3N4O6S and a molecular weight of 834.92 g/mol. Its IUPAC name is 2-[4-[(E)-2-[7-[(E)-2-[4-[bis(4-hydroxybutyl)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(4-hydroxybutyl)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 CID139342096
Molecular FormulaC46H41F3N4O6S
Molecular Weight834.92 g/mol
Exact Mass834.27
IUPAC Name2-[4-[(E)-2-[7-[(E)-2-[4-[bis(4-hydroxybutyl)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(CCCCO)CCCCO)cc3OCc3ccccc3)c3c2OCCO3)=C1C#N
InChIInChI=1S/C46H41F3N4O6S/c47-46(48,49)45(35-13-5-2-6-14-35)38(37(30-52)42(59-45)34(28-50)29-51)18-20-41-44-43(56-25-26-57-44)40(60-41)19-16-33-15-17-36(53(21-7-9-23-54)22-8-10-24-55)27-39(33)58-31-32-11-3-1-4-12-32/h1-6,11-20,27,54-55H,7-10,21-26,31H2/b19-16+,20-18+
InChIKeyVDVJEWFEVDGKNM-LUJNFERBSA-N
XLogP9.24
TPSA151.99 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500834.92
LogP ≤ 59.24
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-[4-[(E)-2-[7-[(E)-2-[4-[bis(4-hydroxybutyl)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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-[7-[(E)-2-[4-[bis(4-hydroxybutyl)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(4-hydroxybutyl)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 139342096) is 2-[4-[(E)-2-[7-[(E)-2-[4-[bis(4-hydroxybutyl)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(4-hydroxybutyl)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(4-hydroxybutyl)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(CCCCO)CCCCO)cc3OCc3ccccc3)c3c2OCCO3)=C1C#N.
What is the InChIKey of 2-[4-[(E)-2-[7-[(E)-2-[4-[bis(4-hydroxybutyl)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 VDVJEWFEVDGKNM-LUJNFERBSA-N. The full InChI is InChI=1S/C46H41F3N4O6S/c47-46(48,49)45(35-13-5-2-6-14-35)38(37(30-52)42(59-45)34(28-50)29-51)18-20-41-44-43(56-25-26-57-44)40(60-41)19-16-33-15-17-36(53(21-7-9-23-54)22-8-10-24-55)27-39(33)58-31-32-11-3-1-4-12-32/h1-6,11-20,27,54-55H,7-10,21-26,31H2/b19-16+,20-18+.
What are the key properties of 2-[4-[(E)-2-[7-[(E)-2-[4-[bis(4-hydroxybutyl)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(4-hydroxybutyl)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 834.92 g/mol, XLogP of 9.24, 17 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(4-hydroxybutyl)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 139342096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).