2-[3-cyano-4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile

C32H34N4O2 — CID 88856805

About 2-[3-cyano-4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile

2-[3-cyano-4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile (PubChem CID 88856805) has the molecular formula C32H34N4O2 and a molecular weight of 506.65 g/mol. Its IUPAC name is 2-[3-cyano-4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[3-cyano-4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile
• PubChem CID: 88856805
• Molecular Formula: C32H34N4O2
• Molecular Weight: 506.65 g/mol
• Exact Mass: 506.27
• IUPAC Name: 2-[3-cyano-4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile
• SMILES: CCCCN(CCCC)c1ccc(/C=C/C2=C(C#N)C(=C(C#N)C#N)OC2(C)c2ccccc2)c(OC)c1
• InChI: InChI=1S/C32H34N4O2/c1-5-7-18-36(19-8-6-2)27-16-14-24(30(20-27)37-4)15-17-29-28(23-35)31(25(21-33)22-34)38-32(29,3)26-12-10-9-11-13-26/h9-17,20H,5-8,18-19H2,1-4H3/b17-15+
• InChIKey: ZTAQIMARLFYVAR-BMRADRMJSA-N
• XLogP: 7.18
• TPSA: 93.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.65
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[3-cyano-4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile?

The IUPAC name of 2-[3-cyano-4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile (CID 88856805) is 2-[3-cyano-4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile.

What is the SMILES notation for 2-[3-cyano-4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile?

The canonical SMILES for 2-[3-cyano-4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile is CCCCN(CCCC)c1ccc(/C=C/C2=C(C#N)C(=C(C#N)C#N)OC2(C)c2ccccc2)c(OC)c1.

What is the InChIKey of 2-[3-cyano-4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile?

The InChIKey is ZTAQIMARLFYVAR-BMRADRMJSA-N. The full InChI is InChI=1S/C32H34N4O2/c1-5-7-18-36(19-8-6-2)27-16-14-24(30(20-27)37-4)15-17-29-28(23-35)31(25(21-33)22-34)38-32(29,3)26-12-10-9-11-13-26/h9-17,20H,5-8,18-19H2,1-4H3/b17-15+.

What are the key properties of 2-[3-cyano-4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile?

2-[3-cyano-4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile has a molecular weight of 506.65 g/mol, XLogP of 7.18, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-cyano-4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile is sourced from PubChem (CID 88856805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).