2-[4-[2-[5-[2-[4-[butyl(4-hydroxybutyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

C44H39F3N4O3S — CID 86667614

IUPAC2-[4-[2-[5-[2-[4-[butyl(4-hydroxybutyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
SMILESCCCCN(CCCCO)c1ccc(C=Cc2ccc(C=CC3=C(C#N)C(=C(C#N)C#N)OC3(c3ccccc3)C(F)(F)F)s2)c(OCc2ccccc2)c1
InChIInChI=1S/C44H39F3N4O3S/c1-2-3-24-51(25-10-11-26-52)36-18-16-33(41(27-36)53-31-32-12-6-4-7-13-32)17-19-37-20-21-38(55-37)22-23-40-39(30-50)42(34(28-48)29-49)54-43(40,44(45,46)47)35-14-8-5-9-15-35/h4-9,12-23,27,52H,2-3,10-11,24-26,31H2,1H3
InChIKeyIIPFYGCOMRUNGN-UHFFFAOYSA-N
MW760.88 g/mol
LogP10.50
Rot. Bonds16

About 2-[4-[2-[5-[2-[4-[butyl(4-hydroxybutyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

2-[4-[2-[5-[2-[4-[butyl(4-hydroxybutyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (PubChem CID 86667614) has the molecular formula C44H39F3N4O3S and a molecular weight of 760.88 g/mol. Its IUPAC name is 2-[4-[2-[5-[2-[4-[butyl(4-hydroxybutyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[4-[2-[5-[2-[4-[butyl(4-hydroxybutyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
PubChem CID86667614
Molecular FormulaC44H39F3N4O3S
Molecular Weight760.88 g/mol
Exact Mass760.27
IUPAC Name2-[4-[2-[5-[2-[4-[butyl(4-hydroxybutyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
SMILESCCCCN(CCCCO)c1ccc(C=Cc2ccc(C=CC3=C(C#N)C(=C(C#N)C#N)OC3(c3ccccc3)C(F)(F)F)s2)c(OCc2ccccc2)c1
InChIInChI=1S/C44H39F3N4O3S/c1-2-3-24-51(25-10-11-26-52)36-18-16-33(41(27-36)53-31-32-12-6-4-7-13-32)17-19-37-20-21-38(55-37)22-23-40-39(30-50)42(34(28-48)29-49)54-43(40,44(45,46)47)35-14-8-5-9-15-35/h4-9,12-23,27,52H,2-3,10-11,24-26,31H2,1H3
InChIKeyIIPFYGCOMRUNGN-UHFFFAOYSA-N
XLogP10.50
TPSA113.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.88
LogP ≤ 510.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[2-[5-[2-[4-[butyl(4-hydroxybutyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-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-[2-[5-[2-[4-[butyl(4-hydroxybutyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The IUPAC name of 2-[4-[2-[5-[2-[4-[butyl(4-hydroxybutyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (CID 86667614) is 2-[4-[2-[5-[2-[4-[butyl(4-hydroxybutyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[4-[2-[5-[2-[4-[butyl(4-hydroxybutyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[4-[2-[5-[2-[4-[butyl(4-hydroxybutyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is CCCCN(CCCCO)c1ccc(C=Cc2ccc(C=CC3=C(C#N)C(=C(C#N)C#N)OC3(c3ccccc3)C(F)(F)F)s2)c(OCc2ccccc2)c1.
What is the InChIKey of 2-[4-[2-[5-[2-[4-[butyl(4-hydroxybutyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The InChIKey is IIPFYGCOMRUNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H39F3N4O3S/c1-2-3-24-51(25-10-11-26-52)36-18-16-33(41(27-36)53-31-32-12-6-4-7-13-32)17-19-37-20-21-38(55-37)22-23-40-39(30-50)42(34(28-48)29-49)54-43(40,44(45,46)47)35-14-8-5-9-15-35/h4-9,12-23,27,52H,2-3,10-11,24-26,31H2,1H3.
What are the key properties of 2-[4-[2-[5-[2-[4-[butyl(4-hydroxybutyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
2-[4-[2-[5-[2-[4-[butyl(4-hydroxybutyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile has a molecular weight of 760.88 g/mol, XLogP of 10.50, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[5-[2-[4-[butyl(4-hydroxybutyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is sourced from PubChem (CID 86667614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).