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

C37H36N4O4S — CID 153411908

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

2-[4-[(E)-2-[5-[(E)-2-[4-[4-hydroxybutyl(2-hydroxyethyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanedinitrile (PubChem CID 153411908) has the molecular formula C37H36N4O4S and a molecular weight of 632.79 g/mol. Its IUPAC name is 2-[4-[(E)-2-[5-[(E)-2-[4-[4-hydroxybutyl(2-hydroxyethyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[4-[(E)-2-[5-[(E)-2-[4-[4-hydroxybutyl(2-hydroxyethyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanedinitrile
• PubChem CID: 153411908
• Molecular Formula: C37H36N4O4S
• Molecular Weight: 632.79 g/mol
• Exact Mass: 632.25
• IUPAC Name: 2-[4-[(E)-2-[5-[(E)-2-[4-[4-hydroxybutyl(2-hydroxyethyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanedinitrile
• SMILES: [C-]#[N+]C1=C(/C=C/c2ccc(/C=C/c3ccc(N(CCO)CCCCO)cc3OCc3ccccc3)s2)C(C)(C)OC1=C(C#N)C#N
• InChI: InChI=1S/C37H36N4O4S/c1-37(2)33(35(40-3)36(45-37)29(24-38)25-39)18-17-32-16-15-31(46-32)14-12-28-11-13-30(41(20-22-43)19-7-8-21-42)23-34(28)44-26-27-9-5-4-6-10-27/h4-6,9-18,23,42-43H,7-8,19-22,26H2,1-2H3/b14-12+,18-17+
• InChIKey: PNZPYLDFOZZDGT-OIEXXJIVSA-N
• XLogP: 7.37
• TPSA: 114.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.79
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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': 'Carbo_cation/anion', '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-[4-hydroxybutyl(2-hydroxyethyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanedinitrile?

The IUPAC name of 2-[4-[(E)-2-[5-[(E)-2-[4-[4-hydroxybutyl(2-hydroxyethyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanedinitrile (CID 153411908) is 2-[4-[(E)-2-[5-[(E)-2-[4-[4-hydroxybutyl(2-hydroxyethyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanedinitrile.

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

The canonical SMILES for 2-[4-[(E)-2-[5-[(E)-2-[4-[4-hydroxybutyl(2-hydroxyethyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanedinitrile is [C-]#[N+]C1=C(/C=C/c2ccc(/C=C/c3ccc(N(CCO)CCCCO)cc3OCc3ccccc3)s2)C(C)(C)OC1=C(C#N)C#N.

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

The InChIKey is PNZPYLDFOZZDGT-OIEXXJIVSA-N. The full InChI is InChI=1S/C37H36N4O4S/c1-37(2)33(35(40-3)36(45-37)29(24-38)25-39)18-17-32-16-15-31(46-32)14-12-28-11-13-30(41(20-22-43)19-7-8-21-42)23-34(28)44-26-27-9-5-4-6-10-27/h4-6,9-18,23,42-43H,7-8,19-22,26H2,1-2H3/b14-12+,18-17+.

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

2-[4-[(E)-2-[5-[(E)-2-[4-[4-hydroxybutyl(2-hydroxyethyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanedinitrile has a molecular weight of 632.79 g/mol, XLogP of 7.37, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-2-[5-[(E)-2-[4-[4-hydroxybutyl(2-hydroxyethyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanedinitrile is sourced from PubChem (CID 153411908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).