2-[4-[(E)-2-[5-[(E)-2-[4-[bis(4-hydroxybutyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile

C39H40N4O4S — CID 138594042

About 2-[4-[(E)-2-[5-[(E)-2-[4-[bis(4-hydroxybutyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile

2-[4-[(E)-2-[5-[(E)-2-[4-[bis(4-hydroxybutyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile (PubChem CID 138594042) has the molecular formula C39H40N4O4S and a molecular weight of 660.84 g/mol. Its IUPAC name is 2-[4-[(E)-2-[5-[(E)-2-[4-[bis(4-hydroxybutyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[4-[(E)-2-[5-[(E)-2-[4-[bis(4-hydroxybutyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile
• PubChem CID: 138594042
• Molecular Formula: C39H40N4O4S
• Molecular Weight: 660.84 g/mol
• Exact Mass: 660.28
• IUPAC Name: 2-[4-[(E)-2-[5-[(E)-2-[4-[bis(4-hydroxybutyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile
• SMILES: CC1(C)OC(=C(C#N)C#N)C(C#N)=C1/C=C/c1ccc(/C=C/c2ccc(N(CCCCO)CCCCO)cc2OCc2ccccc2)s1
• InChI: InChI=1S/C39H40N4O4S/c1-39(2)36(35(27-42)38(47-39)31(25-40)26-41)19-18-34-17-16-33(48-34)15-13-30-12-14-32(43(20-6-8-22-44)21-7-9-23-45)24-37(30)46-28-29-10-4-3-5-11-29/h3-5,10-19,24,44-45H,6-9,20-23,28H2,1-2H3/b15-13+,19-18+
• InChIKey: BTPREJMLBFGRPH-AXXMRAISSA-N
• XLogP: 7.79
• TPSA: 133.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.84
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-[5-[(E)-2-[4-[bis(4-hydroxybutyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile?

The IUPAC name of 2-[4-[(E)-2-[5-[(E)-2-[4-[bis(4-hydroxybutyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile (CID 138594042) is 2-[4-[(E)-2-[5-[(E)-2-[4-[bis(4-hydroxybutyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile.

What is the SMILES notation for 2-[4-[(E)-2-[5-[(E)-2-[4-[bis(4-hydroxybutyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile?

The canonical SMILES for 2-[4-[(E)-2-[5-[(E)-2-[4-[bis(4-hydroxybutyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile is CC1(C)OC(=C(C#N)C#N)C(C#N)=C1/C=C/c1ccc(/C=C/c2ccc(N(CCCCO)CCCCO)cc2OCc2ccccc2)s1.

What is the InChIKey of 2-[4-[(E)-2-[5-[(E)-2-[4-[bis(4-hydroxybutyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile?

The InChIKey is BTPREJMLBFGRPH-AXXMRAISSA-N. The full InChI is InChI=1S/C39H40N4O4S/c1-39(2)36(35(27-42)38(47-39)31(25-40)26-41)19-18-34-17-16-33(48-34)15-13-30-12-14-32(43(20-6-8-22-44)21-7-9-23-45)24-37(30)46-28-29-10-4-3-5-11-29/h3-5,10-19,24,44-45H,6-9,20-23,28H2,1-2H3/b15-13+,19-18+.

What are the key properties of 2-[4-[(E)-2-[5-[(E)-2-[4-[bis(4-hydroxybutyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile?

2-[4-[(E)-2-[5-[(E)-2-[4-[bis(4-hydroxybutyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile has a molecular weight of 660.84 g/mol, XLogP of 7.79, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-2-[5-[(E)-2-[4-[bis(4-hydroxybutyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile is sourced from PubChem (CID 138594042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).