3-[4,4-bis[4-(dimethylamino)phenyl]buta-1,3-dienyl]-6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-2-benzofuran-1-one

C38H42N4O2 — CID 139790077

About 3-[4,4-bis[4-(dimethylamino)phenyl]buta-1,3-dienyl]-6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-2-benzofuran-1-one

3-[4,4-bis[4-(dimethylamino)phenyl]buta-1,3-dienyl]-6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-2-benzofuran-1-one (PubChem CID 139790077) has the molecular formula C38H42N4O2 and a molecular weight of 586.78 g/mol. Its IUPAC name is 3-[4,4-bis[4-(dimethylamino)phenyl]buta-1,3-dienyl]-6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-2-benzofuran-1-one.

Molecular Properties

• Compound Name: 3-[4,4-bis[4-(dimethylamino)phenyl]buta-1,3-dienyl]-6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-2-benzofuran-1-one
• PubChem CID: 139790077
• Molecular Formula: C38H42N4O2
• Molecular Weight: 586.78 g/mol
• Exact Mass: 586.33
• IUPAC Name: 3-[4,4-bis[4-(dimethylamino)phenyl]buta-1,3-dienyl]-6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-2-benzofuran-1-one
• SMILES: CN(C)c1ccc(C(=CC=CC2(c3ccc(N(C)C)cc3)OC(=O)c3cc(N(C)C)ccc32)c2ccc(N(C)C)cc2)cc1
• InChI: InChI=1S/C38H42N4O2/c1-39(2)30-17-11-27(12-18-30)34(28-13-19-31(20-14-28)40(3)4)10-9-25-38(29-15-21-32(22-16-29)41(5)6)36-24-23-33(42(7)8)26-35(36)37(43)44-38/h9-26H,1-8H3
• InChIKey: SEQHZKZNFDIISK-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 39.26 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.78
LogP ≤ 5	7.05
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': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4,4-bis[4-(dimethylamino)phenyl]buta-1,3-dienyl]-6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-2-benzofuran-1-one?

The IUPAC name of 3-[4,4-bis[4-(dimethylamino)phenyl]buta-1,3-dienyl]-6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-2-benzofuran-1-one (CID 139790077) is 3-[4,4-bis[4-(dimethylamino)phenyl]buta-1,3-dienyl]-6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-2-benzofuran-1-one.

What is the SMILES notation for 3-[4,4-bis[4-(dimethylamino)phenyl]buta-1,3-dienyl]-6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-2-benzofuran-1-one?

The canonical SMILES for 3-[4,4-bis[4-(dimethylamino)phenyl]buta-1,3-dienyl]-6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-2-benzofuran-1-one is CN(C)c1ccc(C(=CC=CC2(c3ccc(N(C)C)cc3)OC(=O)c3cc(N(C)C)ccc32)c2ccc(N(C)C)cc2)cc1.

What is the InChIKey of 3-[4,4-bis[4-(dimethylamino)phenyl]buta-1,3-dienyl]-6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-2-benzofuran-1-one?

The InChIKey is SEQHZKZNFDIISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N4O2/c1-39(2)30-17-11-27(12-18-30)34(28-13-19-31(20-14-28)40(3)4)10-9-25-38(29-15-21-32(22-16-29)41(5)6)36-24-23-33(42(7)8)26-35(36)37(43)44-38/h9-26H,1-8H3.

What are the key properties of 3-[4,4-bis[4-(dimethylamino)phenyl]buta-1,3-dienyl]-6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-2-benzofuran-1-one?

3-[4,4-bis[4-(dimethylamino)phenyl]buta-1,3-dienyl]-6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-2-benzofuran-1-one has a molecular weight of 586.78 g/mol, XLogP of 7.05, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4,4-bis[4-(dimethylamino)phenyl]buta-1,3-dienyl]-6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-2-benzofuran-1-one is sourced from PubChem (CID 139790077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).