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

C39H29F3N4O3S — CID 86667599

IUPAC2-[3-cyano-4-[2-[5-[2-[4-[2-hydroxyethyl(methyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
SMILESCN(CCO)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/C39H29F3N4O3S/c1-46(20-21-47)31-14-12-28(36(22-31)48-26-27-8-4-2-5-9-27)13-15-32-16-17-33(50-32)18-19-35-34(25-45)37(29(23-43)24-44)49-38(35,39(40,41)42)30-10-6-3-7-11-30/h2-19,22,47H,20-21,26H2,1H3
InChIKeyUDPJEMQBVKVGKY-UHFFFAOYSA-N
MW690.75 g/mol
LogP8.55
Rot. Bonds11

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

2-[3-cyano-4-[2-[5-[2-[4-[2-hydroxyethyl(methyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (PubChem CID 86667599) has the molecular formula C39H29F3N4O3S and a molecular weight of 690.75 g/mol. Its IUPAC name is 2-[3-cyano-4-[2-[5-[2-[4-[2-hydroxyethyl(methyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-cyano-4-[2-[5-[2-[4-[2-hydroxyethyl(methyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
PubChem CID86667599
Molecular FormulaC39H29F3N4O3S
Molecular Weight690.75 g/mol
Exact Mass690.19
IUPAC Name2-[3-cyano-4-[2-[5-[2-[4-[2-hydroxyethyl(methyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
SMILESCN(CCO)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/C39H29F3N4O3S/c1-46(20-21-47)31-14-12-28(36(22-31)48-26-27-8-4-2-5-9-27)13-15-32-16-17-33(50-32)18-19-35-34(25-45)37(29(23-43)24-44)49-38(35,39(40,41)42)30-10-6-3-7-11-30/h2-19,22,47H,20-21,26H2,1H3
InChIKeyUDPJEMQBVKVGKY-UHFFFAOYSA-N
XLogP8.55
TPSA113.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.75
LogP ≤ 58.55
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': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-[2-[5-[2-[4-[2-hydroxyethyl(methyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The IUPAC name of 2-[3-cyano-4-[2-[5-[2-[4-[2-hydroxyethyl(methyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (CID 86667599) is 2-[3-cyano-4-[2-[5-[2-[4-[2-hydroxyethyl(methyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-cyano-4-[2-[5-[2-[4-[2-hydroxyethyl(methyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-cyano-4-[2-[5-[2-[4-[2-hydroxyethyl(methyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is CN(CCO)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-[3-cyano-4-[2-[5-[2-[4-[2-hydroxyethyl(methyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The InChIKey is UDPJEMQBVKVGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H29F3N4O3S/c1-46(20-21-47)31-14-12-28(36(22-31)48-26-27-8-4-2-5-9-27)13-15-32-16-17-33(50-32)18-19-35-34(25-45)37(29(23-43)24-44)49-38(35,39(40,41)42)30-10-6-3-7-11-30/h2-19,22,47H,20-21,26H2,1H3.
What are the key properties of 2-[3-cyano-4-[2-[5-[2-[4-[2-hydroxyethyl(methyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
2-[3-cyano-4-[2-[5-[2-[4-[2-hydroxyethyl(methyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile has a molecular weight of 690.75 g/mol, XLogP of 8.55, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-[2-[5-[2-[4-[2-hydroxyethyl(methyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is sourced from PubChem (CID 86667599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).