2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-hydroxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

C37H33F3N4O2S — CID 88857407

IUPAC2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-hydroxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
SMILESCCCCN(CCCC)c1ccc(/C=C/c2ccc(/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(c3ccccc3)C(F)(F)F)s2)c(O)c1
InChIInChI=1S/C37H33F3N4O2S/c1-3-5-20-44(21-6-4-2)29-14-12-26(34(45)22-29)13-15-30-16-17-31(47-30)18-19-33-32(25-43)35(27(23-41)24-42)46-36(33,37(38,39)40)28-10-8-7-9-11-28/h7-19,22,45H,3-6,20-21H2,1-2H3/b15-13+,19-18+
InChIKeyLOLFNAVIJGXOEZ-AXXMRAISSA-N
MW654.76 g/mol
LogP9.65
Rot. Bonds12

About 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-hydroxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-hydroxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (PubChem CID 88857407) has the molecular formula C37H33F3N4O2S and a molecular weight of 654.76 g/mol. Its IUPAC name is 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-hydroxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-hydroxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
PubChem CID88857407
Molecular FormulaC37H33F3N4O2S
Molecular Weight654.76 g/mol
Exact Mass654.23
IUPAC Name2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-hydroxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
SMILESCCCCN(CCCC)c1ccc(/C=C/c2ccc(/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(c3ccccc3)C(F)(F)F)s2)c(O)c1
InChIInChI=1S/C37H33F3N4O2S/c1-3-5-20-44(21-6-4-2)29-14-12-26(34(45)22-29)13-15-30-16-17-31(47-30)18-19-33-32(25-43)35(27(23-41)24-42)46-36(33,37(38,39)40)28-10-8-7-9-11-28/h7-19,22,45H,3-6,20-21H2,1-2H3/b15-13+,19-18+
InChIKeyLOLFNAVIJGXOEZ-AXXMRAISSA-N
XLogP9.65
TPSA104.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.76
LogP ≤ 59.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-hydroxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-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-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-hydroxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The IUPAC name of 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-hydroxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (CID 88857407) is 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-hydroxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-hydroxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-hydroxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is CCCCN(CCCC)c1ccc(/C=C/c2ccc(/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(c3ccccc3)C(F)(F)F)s2)c(O)c1.
What is the InChIKey of 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-hydroxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The InChIKey is LOLFNAVIJGXOEZ-AXXMRAISSA-N. The full InChI is InChI=1S/C37H33F3N4O2S/c1-3-5-20-44(21-6-4-2)29-14-12-26(34(45)22-29)13-15-30-16-17-31(47-30)18-19-33-32(25-43)35(27(23-41)24-42)46-36(33,37(38,39)40)28-10-8-7-9-11-28/h7-19,22,45H,3-6,20-21H2,1-2H3/b15-13+,19-18+.
What are the key properties of 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-hydroxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-hydroxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile has a molecular weight of 654.76 g/mol, XLogP of 9.65, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-hydroxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is sourced from PubChem (CID 88857407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).