2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(ethylamino)-2-propan-2-yloxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

C29H25F3N4O2S — CID 88967905

IUPAC2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(ethylamino)-2-propan-2-yloxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
SMILESCCNc1ccc(/C=C/c2ccc(/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(C)C(F)(F)F)s2)c(OC(C)C)c1
InChIInChI=1S/C29H25F3N4O2S/c1-5-36-21-8-6-19(26(14-21)37-18(2)3)7-9-22-10-11-23(39-22)12-13-25-24(17-35)27(20(15-33)16-34)38-28(25,4)29(30,31)32/h6-14,18,36H,5H2,1-4H3/b9-7+,13-12+
InChIKeyLGXJKDPFMPGZQH-JCSVKFCRSA-N
MW550.61 g/mol
LogP7.62
Rot. Bonds8

About 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(ethylamino)-2-propan-2-yloxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(ethylamino)-2-propan-2-yloxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (PubChem CID 88967905) has the molecular formula C29H25F3N4O2S and a molecular weight of 550.61 g/mol. Its IUPAC name is 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(ethylamino)-2-propan-2-yloxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(ethylamino)-2-propan-2-yloxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
PubChem CID88967905
Molecular FormulaC29H25F3N4O2S
Molecular Weight550.61 g/mol
Exact Mass550.17
IUPAC Name2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(ethylamino)-2-propan-2-yloxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
SMILESCCNc1ccc(/C=C/c2ccc(/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(C)C(F)(F)F)s2)c(OC(C)C)c1
InChIInChI=1S/C29H25F3N4O2S/c1-5-36-21-8-6-19(26(14-21)37-18(2)3)7-9-22-10-11-23(39-22)12-13-25-24(17-35)27(20(15-33)16-34)38-28(25,4)29(30,31)32/h6-14,18,36H,5H2,1-4H3/b9-7+,13-12+
InChIKeyLGXJKDPFMPGZQH-JCSVKFCRSA-N
XLogP7.62
TPSA101.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.61
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-[(E)-2-[5-[(E)-2-[4-(ethylamino)-2-propan-2-yloxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The IUPAC name of 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(ethylamino)-2-propan-2-yloxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (CID 88967905) is 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(ethylamino)-2-propan-2-yloxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(ethylamino)-2-propan-2-yloxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(ethylamino)-2-propan-2-yloxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is CCNc1ccc(/C=C/c2ccc(/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(C)C(F)(F)F)s2)c(OC(C)C)c1.
What is the InChIKey of 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(ethylamino)-2-propan-2-yloxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The InChIKey is LGXJKDPFMPGZQH-JCSVKFCRSA-N. The full InChI is InChI=1S/C29H25F3N4O2S/c1-5-36-21-8-6-19(26(14-21)37-18(2)3)7-9-22-10-11-23(39-22)12-13-25-24(17-35)27(20(15-33)16-34)38-28(25,4)29(30,31)32/h6-14,18,36H,5H2,1-4H3/b9-7+,13-12+.
What are the key properties of 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(ethylamino)-2-propan-2-yloxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(ethylamino)-2-propan-2-yloxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile has a molecular weight of 550.61 g/mol, XLogP of 7.62, 8 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-(ethylamino)-2-propan-2-yloxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is sourced from PubChem (CID 88967905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).