1-[4-[(E)-2-[5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]thiophen-2-yl]ethenyl]-N-ethylanilino]pentyl 4-(1,2,2-trifluoroethenyl)benzoate

C40H35F3N4O3S — CID 89079052

IUPAC1-[4-[(E)-2-[5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]thiophen-2-yl]ethenyl]-N-ethylanilino]pentyl 4-(1,2,2-trifluoroethenyl)benzoate
SMILESCCCCC(OC(=O)c1ccc(C(F)=C(F)F)cc1)N(CC)c1ccc(/C=C/c2ccc(/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(C)C)s2)cc1
InChIInChI=1S/C40H35F3N4O3S/c1-5-7-8-35(49-39(48)28-14-12-27(13-15-28)36(41)38(42)43)47(6-2)30-16-9-26(10-17-30)11-18-31-19-20-32(51-31)21-22-34-33(25-46)37(29(23-44)24-45)50-40(34,3)4/h9-22,35H,5-8H2,1-4H3/b18-11+,22-21+
InChIKeyKNSWNLRMBYCZMH-FYQLEFRXSA-N
MW708.81 g/mol
LogP10.60
Rot. Bonds13

About 1-[4-[(E)-2-[5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]thiophen-2-yl]ethenyl]-N-ethylanilino]pentyl 4-(1,2,2-trifluoroethenyl)benzoate

1-[4-[(E)-2-[5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]thiophen-2-yl]ethenyl]-N-ethylanilino]pentyl 4-(1,2,2-trifluoroethenyl)benzoate (PubChem CID 89079052) has the molecular formula C40H35F3N4O3S and a molecular weight of 708.81 g/mol. Its IUPAC name is 1-[4-[(E)-2-[5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]thiophen-2-yl]ethenyl]-N-ethylanilino]pentyl 4-(1,2,2-trifluoroethenyl)benzoate.

Molecular Properties

Compound Name1-[4-[(E)-2-[5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]thiophen-2-yl]ethenyl]-N-ethylanilino]pentyl 4-(1,2,2-trifluoroethenyl)benzoate
PubChem CID89079052
Molecular FormulaC40H35F3N4O3S
Molecular Weight708.81 g/mol
Exact Mass708.24
IUPAC Name1-[4-[(E)-2-[5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]thiophen-2-yl]ethenyl]-N-ethylanilino]pentyl 4-(1,2,2-trifluoroethenyl)benzoate
SMILESCCCCC(OC(=O)c1ccc(C(F)=C(F)F)cc1)N(CC)c1ccc(/C=C/c2ccc(/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(C)C)s2)cc1
InChIInChI=1S/C40H35F3N4O3S/c1-5-7-8-35(49-39(48)28-14-12-27(13-15-28)36(41)38(42)43)47(6-2)30-16-9-26(10-17-30)11-18-31-19-20-32(51-31)21-22-34-33(25-46)37(29(23-44)24-45)50-40(34,3)4/h9-22,35H,5-8H2,1-4H3/b18-11+,22-21+
InChIKeyKNSWNLRMBYCZMH-FYQLEFRXSA-N
XLogP10.60
TPSA110.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.81
LogP ≤ 510.60
H-Bond Donors ≤ 50
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-2-[5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]thiophen-2-yl]ethenyl]-N-ethylanilino]pentyl 4-(1,2,2-trifluoroethenyl)benzoate?
The IUPAC name of 1-[4-[(E)-2-[5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]thiophen-2-yl]ethenyl]-N-ethylanilino]pentyl 4-(1,2,2-trifluoroethenyl)benzoate (CID 89079052) is 1-[4-[(E)-2-[5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]thiophen-2-yl]ethenyl]-N-ethylanilino]pentyl 4-(1,2,2-trifluoroethenyl)benzoate.
What is the SMILES notation for 1-[4-[(E)-2-[5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]thiophen-2-yl]ethenyl]-N-ethylanilino]pentyl 4-(1,2,2-trifluoroethenyl)benzoate?
The canonical SMILES for 1-[4-[(E)-2-[5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]thiophen-2-yl]ethenyl]-N-ethylanilino]pentyl 4-(1,2,2-trifluoroethenyl)benzoate is CCCCC(OC(=O)c1ccc(C(F)=C(F)F)cc1)N(CC)c1ccc(/C=C/c2ccc(/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(C)C)s2)cc1.
What is the InChIKey of 1-[4-[(E)-2-[5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]thiophen-2-yl]ethenyl]-N-ethylanilino]pentyl 4-(1,2,2-trifluoroethenyl)benzoate?
The InChIKey is KNSWNLRMBYCZMH-FYQLEFRXSA-N. The full InChI is InChI=1S/C40H35F3N4O3S/c1-5-7-8-35(49-39(48)28-14-12-27(13-15-28)36(41)38(42)43)47(6-2)30-16-9-26(10-17-30)11-18-31-19-20-32(51-31)21-22-34-33(25-46)37(29(23-44)24-45)50-40(34,3)4/h9-22,35H,5-8H2,1-4H3/b18-11+,22-21+.
What are the key properties of 1-[4-[(E)-2-[5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]thiophen-2-yl]ethenyl]-N-ethylanilino]pentyl 4-(1,2,2-trifluoroethenyl)benzoate?
1-[4-[(E)-2-[5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]thiophen-2-yl]ethenyl]-N-ethylanilino]pentyl 4-(1,2,2-trifluoroethenyl)benzoate has a molecular weight of 708.81 g/mol, XLogP of 10.60, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-2-[5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]thiophen-2-yl]ethenyl]-N-ethylanilino]pentyl 4-(1,2,2-trifluoroethenyl)benzoate is sourced from PubChem (CID 89079052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).