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

C39H37F3N4O3S — CID 86667613

IUPAC2-[4-[2-[5-[2-[4-[butyl(4-hydroxybutyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
SMILESCCCCN(CCCCO)c1ccc(C=Cc2ccc(C=CC3=C(C#N)C(=C(C#N)C#N)OC3(C)C(F)(F)F)s2)c(OCc2ccccc2)c1
InChIInChI=1S/C39H37F3N4O3S/c1-3-4-20-46(21-8-9-22-47)31-14-12-29(36(23-31)48-27-28-10-6-5-7-11-28)13-15-32-16-17-33(50-32)18-19-35-34(26-45)37(30(24-43)25-44)49-38(35,2)39(40,41)42/h5-7,10-19,23,47H,3-4,8-9,20-22,27H2,1-2H3
InChIKeyYIOHRBMXAOSUBS-UHFFFAOYSA-N
MW698.81 g/mol
LogP9.36
Rot. Bonds15

About 2-[4-[2-[5-[2-[4-[butyl(4-hydroxybutyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5-methyl-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-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (PubChem CID 86667613) has the molecular formula C39H37F3N4O3S and a molecular weight of 698.81 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-methyl-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-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
PubChem CID86667613
Molecular FormulaC39H37F3N4O3S
Molecular Weight698.81 g/mol
Exact Mass698.25
IUPAC Name2-[4-[2-[5-[2-[4-[butyl(4-hydroxybutyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
SMILESCCCCN(CCCCO)c1ccc(C=Cc2ccc(C=CC3=C(C#N)C(=C(C#N)C#N)OC3(C)C(F)(F)F)s2)c(OCc2ccccc2)c1
InChIInChI=1S/C39H37F3N4O3S/c1-3-4-20-46(21-8-9-22-47)31-14-12-29(36(23-31)48-27-28-10-6-5-7-11-28)13-15-32-16-17-33(50-32)18-19-35-34(26-45)37(30(24-43)25-44)49-38(35,2)39(40,41)42/h5-7,10-19,23,47H,3-4,8-9,20-22,27H2,1-2H3
InChIKeyYIOHRBMXAOSUBS-UHFFFAOYSA-N
XLogP9.36
TPSA113.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.81
LogP ≤ 59.36
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'}

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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-methyl-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-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (CID 86667613) is 2-[4-[2-[5-[2-[4-[butyl(4-hydroxybutyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5-methyl-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-methyl-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-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is CCCCN(CCCCO)c1ccc(C=Cc2ccc(C=CC3=C(C#N)C(=C(C#N)C#N)OC3(C)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-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The InChIKey is YIOHRBMXAOSUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37F3N4O3S/c1-3-4-20-46(21-8-9-22-47)31-14-12-29(36(23-31)48-27-28-10-6-5-7-11-28)13-15-32-16-17-33(50-32)18-19-35-34(26-45)37(30(24-43)25-44)49-38(35,2)39(40,41)42/h5-7,10-19,23,47H,3-4,8-9,20-22,27H2,1-2H3.
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-methyl-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-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile has a molecular weight of 698.81 g/mol, XLogP of 9.36, 15 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-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is sourced from PubChem (CID 86667613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).