2-[4-[(E)-2-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-(cyclohex-3-en-1-ylmethoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

C40H35F3N4O4S — CID 138614636

IUPAC2-[4-[(E)-2-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-(cyclohex-3-en-1-ylmethoxy)phenyl]ethenyl]thiophen-2-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/c2ccc(/C=C/c3ccc(N(CCO)CCO)cc3OCC3CC=CCC3)s2)=C1C#N
InChIInChI=1S/C40H35F3N4O4S/c41-40(42,43)39(31-9-5-2-6-10-31)36(35(26-46)38(51-39)30(24-44)25-45)18-17-34-16-15-33(52-34)14-12-29-11-13-32(47(19-21-48)20-22-49)23-37(29)50-27-28-7-3-1-4-8-28/h1-3,5-6,9-18,23,28,48-49H,4,7-8,19-22,27H2/b14-12+,18-17+
InChIKeyIFVZXTNJGKVQSN-OIEXXJIVSA-N
MW724.81 g/mol
LogP8.07
Rot. Bonds13

About 2-[4-[(E)-2-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-(cyclohex-3-en-1-ylmethoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

2-[4-[(E)-2-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-(cyclohex-3-en-1-ylmethoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (PubChem CID 138614636) has the molecular formula C40H35F3N4O4S and a molecular weight of 724.81 g/mol. Its IUPAC name is 2-[4-[(E)-2-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-(cyclohex-3-en-1-ylmethoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[4-[(E)-2-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-(cyclohex-3-en-1-ylmethoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
PubChem CID138614636
Molecular FormulaC40H35F3N4O4S
Molecular Weight724.81 g/mol
Exact Mass724.23
IUPAC Name2-[4-[(E)-2-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-(cyclohex-3-en-1-ylmethoxy)phenyl]ethenyl]thiophen-2-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/c2ccc(/C=C/c3ccc(N(CCO)CCO)cc3OCC3CC=CCC3)s2)=C1C#N
InChIInChI=1S/C40H35F3N4O4S/c41-40(42,43)39(31-9-5-2-6-10-31)36(35(26-46)38(51-39)30(24-44)25-45)18-17-34-16-15-33(52-34)14-12-29-11-13-32(47(19-21-48)20-22-49)23-37(29)50-27-28-7-3-1-4-8-28/h1-3,5-6,9-18,23,28,48-49H,4,7-8,19-22,27H2/b14-12+,18-17+
InChIKeyIFVZXTNJGKVQSN-OIEXXJIVSA-N
XLogP8.07
TPSA133.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.81
LogP ≤ 58.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-(cyclohex-3-en-1-ylmethoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The IUPAC name of 2-[4-[(E)-2-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-(cyclohex-3-en-1-ylmethoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (CID 138614636) is 2-[4-[(E)-2-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-(cyclohex-3-en-1-ylmethoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[4-[(E)-2-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-(cyclohex-3-en-1-ylmethoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[4-[(E)-2-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-(cyclohex-3-en-1-ylmethoxy)phenyl]ethenyl]thiophen-2-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/c2ccc(/C=C/c3ccc(N(CCO)CCO)cc3OCC3CC=CCC3)s2)=C1C#N.
What is the InChIKey of 2-[4-[(E)-2-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-(cyclohex-3-en-1-ylmethoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The InChIKey is IFVZXTNJGKVQSN-OIEXXJIVSA-N. The full InChI is InChI=1S/C40H35F3N4O4S/c41-40(42,43)39(31-9-5-2-6-10-31)36(35(26-46)38(51-39)30(24-44)25-45)18-17-34-16-15-33(52-34)14-12-29-11-13-32(47(19-21-48)20-22-49)23-37(29)50-27-28-7-3-1-4-8-28/h1-3,5-6,9-18,23,28,48-49H,4,7-8,19-22,27H2/b14-12+,18-17+.
What are the key properties of 2-[4-[(E)-2-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-(cyclohex-3-en-1-ylmethoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
2-[4-[(E)-2-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-(cyclohex-3-en-1-ylmethoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile has a molecular weight of 724.81 g/mol, XLogP of 8.07, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-(cyclohex-3-en-1-ylmethoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is sourced from PubChem (CID 138614636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).