2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyran-4-ylidene]propanedinitrile

C27H23N3O2 — CID 101087473

About 2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyran-4-ylidene]propanedinitrile

2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyran-4-ylidene]propanedinitrile (PubChem CID 101087473) has the molecular formula C27H23N3O2 and a molecular weight of 421.50 g/mol. Its IUPAC name is 2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyran-4-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyran-4-ylidene]propanedinitrile
• PubChem CID: 101087473
• Molecular Formula: C27H23N3O2
• Molecular Weight: 421.50 g/mol
• Exact Mass: 421.18
• IUPAC Name: 2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyran-4-ylidene]propanedinitrile
• SMILES: COc1ccc(/C=C/C2=CC(=C(C#N)C#N)C=C(/C=C/c3ccc(N(C)C)cc3)O2)cc1
• InChI: InChI=1S/C27H23N3O2/c1-30(2)24-10-4-20(5-11-24)8-14-26-16-22(23(18-28)19-29)17-27(32-26)15-9-21-6-12-25(31-3)13-7-21/h4-17H,1-3H3/b14-8+,15-9+
• InChIKey: DARQJYHWGFRELJ-VOMDNODZSA-N
• XLogP: 5.63
• TPSA: 69.28 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.50
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyran-4-ylidene]propanedinitrile?

The IUPAC name of 2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyran-4-ylidene]propanedinitrile (CID 101087473) is 2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyran-4-ylidene]propanedinitrile.

What is the SMILES notation for 2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyran-4-ylidene]propanedinitrile?

The canonical SMILES for 2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyran-4-ylidene]propanedinitrile is COc1ccc(/C=C/C2=CC(=C(C#N)C#N)C=C(/C=C/c3ccc(N(C)C)cc3)O2)cc1.

What is the InChIKey of 2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyran-4-ylidene]propanedinitrile?

The InChIKey is DARQJYHWGFRELJ-VOMDNODZSA-N. The full InChI is InChI=1S/C27H23N3O2/c1-30(2)24-10-4-20(5-11-24)8-14-26-16-22(23(18-28)19-29)17-27(32-26)15-9-21-6-12-25(31-3)13-7-21/h4-17H,1-3H3/b14-8+,15-9+.

What are the key properties of 2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyran-4-ylidene]propanedinitrile?

2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyran-4-ylidene]propanedinitrile has a molecular weight of 421.50 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyran-4-ylidene]propanedinitrile is sourced from PubChem (CID 101087473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).