2-[3-cyano-4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile;2-(3-cyano-4,5,5-trimethylfuran-2-ylidene)propanedinitrile;4-(dibutylamino)-2-methoxybenzaldehyde

C54H66N8O5 — CID 169423985

About 2-[3-cyano-4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile;2-(3-cyano-4,5,5-trimethylfuran-2-ylidene)propanedinitrile;4-(dibutylamino)-2-methoxybenzaldehyde

2-[3-cyano-4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile;2-(3-cyano-4,5,5-trimethylfuran-2-ylidene)propanedinitrile;4-(dibutylamino)-2-methoxybenzaldehyde (PubChem CID 169423985) has the molecular formula C54H66N8O5 and a molecular weight of 907.17 g/mol. Its IUPAC name is 2-[3-cyano-4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile;2-(3-cyano-4,5,5-trimethylfuran-2-ylidene)propanedinitrile;4-(dibutylamino)-2-methoxybenzaldehyde.

Molecular Properties

• Compound Name: 2-[3-cyano-4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile;2-(3-cyano-4,5,5-trimethylfuran-2-ylidene)propanedinitrile;4-(dibutylamino)-2-methoxybenzaldehyde
• PubChem CID: 169423985
• Molecular Formula: C54H66N8O5
• Molecular Weight: 907.17 g/mol
• Exact Mass: 906.52
• IUPAC Name: 2-[3-cyano-4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile;2-(3-cyano-4,5,5-trimethylfuran-2-ylidene)propanedinitrile;4-(dibutylamino)-2-methoxybenzaldehyde
• SMILES: CC1=C(C#N)C(=C(C#N)C#N)OC1(C)C.CCCCN(CCCC)c1ccc(/C=C/C2=C(C#N)C(=C(C#N)C#N)OC2(C)C)c(OC)c1.CCCCN(CCCC)c1ccc(C=O)c(OC)c1
• InChI: InChI=1S/C27H32N4O2.C16H25NO2.C11H9N3O/c1-6-8-14-31(15-9-7-2)22-12-10-20(25(16-22)32-5)11-13-24-23(19-30)26(21(17-28)18-29)33-27(24,3)4;1-4-6-10-17(11-7-5-2)15-9-8-14(13-18)16(12-15)19-3;1-7-9(6-14)10(8(4-12)5-13)15-11(7,2)3/h10-13,16H,6-9,14-15H2,1-5H3;8-9,12-13H,4-7,10-11H2,1-3H3;1-3H3/b13-11+
• InChIKey: BCJBRGOQZXAGJW-UAIOKUCGSA-N
• XLogP: 11.90
• TPSA: 203.21 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	907.17
LogP ≤ 5	11.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile;2-(3-cyano-4,5,5-trimethylfuran-2-ylidene)propanedinitrile;4-(dibutylamino)-2-methoxybenzaldehyde?

The IUPAC name of 2-[3-cyano-4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile;2-(3-cyano-4,5,5-trimethylfuran-2-ylidene)propanedinitrile;4-(dibutylamino)-2-methoxybenzaldehyde (CID 169423985) is 2-[3-cyano-4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile;2-(3-cyano-4,5,5-trimethylfuran-2-ylidene)propanedinitrile;4-(dibutylamino)-2-methoxybenzaldehyde.

What is the SMILES notation for 2-[3-cyano-4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile;2-(3-cyano-4,5,5-trimethylfuran-2-ylidene)propanedinitrile;4-(dibutylamino)-2-methoxybenzaldehyde?

The canonical SMILES for 2-[3-cyano-4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile;2-(3-cyano-4,5,5-trimethylfuran-2-ylidene)propanedinitrile;4-(dibutylamino)-2-methoxybenzaldehyde is CC1=C(C#N)C(=C(C#N)C#N)OC1(C)C.CCCCN(CCCC)c1ccc(/C=C/C2=C(C#N)C(=C(C#N)C#N)OC2(C)C)c(OC)c1.CCCCN(CCCC)c1ccc(C=O)c(OC)c1.

What is the InChIKey of 2-[3-cyano-4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile;2-(3-cyano-4,5,5-trimethylfuran-2-ylidene)propanedinitrile;4-(dibutylamino)-2-methoxybenzaldehyde?

The InChIKey is BCJBRGOQZXAGJW-UAIOKUCGSA-N. The full InChI is InChI=1S/C27H32N4O2.C16H25NO2.C11H9N3O/c1-6-8-14-31(15-9-7-2)22-12-10-20(25(16-22)32-5)11-13-24-23(19-30)26(21(17-28)18-29)33-27(24,3)4;1-4-6-10-17(11-7-5-2)15-9-8-14(13-18)16(12-15)19-3;1-7-9(6-14)10(8(4-12)5-13)15-11(7,2)3/h10-13,16H,6-9,14-15H2,1-5H3;8-9,12-13H,4-7,10-11H2,1-3H3;1-3H3/b13-11+;;.

What are the key properties of 2-[3-cyano-4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile;2-(3-cyano-4,5,5-trimethylfuran-2-ylidene)propanedinitrile;4-(dibutylamino)-2-methoxybenzaldehyde?

2-[3-cyano-4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile;2-(3-cyano-4,5,5-trimethylfuran-2-ylidene)propanedinitrile;4-(dibutylamino)-2-methoxybenzaldehyde has a molecular weight of 907.17 g/mol, XLogP of 11.90, 19 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-cyano-4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile;2-(3-cyano-4,5,5-trimethylfuran-2-ylidene)propanedinitrile;4-(dibutylamino)-2-methoxybenzaldehyde is sourced from PubChem (CID 169423985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).