(3E)-6-(1-benzofuran-2-yl)-3-[6-(1-benzofuran-2-yl)-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-1-(2-ethylhexyl)indol-2-one

C48H50N2O4 — CID 176730904

About (3E)-6-(1-benzofuran-2-yl)-3-[6-(1-benzofuran-2-yl)-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-1-(2-ethylhexyl)indol-2-one

(3E)-6-(1-benzofuran-2-yl)-3-[6-(1-benzofuran-2-yl)-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-1-(2-ethylhexyl)indol-2-one (PubChem CID 176730904) has the molecular formula C48H50N2O4 and a molecular weight of 718.94 g/mol. Its IUPAC name is (3E)-6-(1-benzofuran-2-yl)-3-[6-(1-benzofuran-2-yl)-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-1-(2-ethylhexyl)indol-2-one.

Molecular Properties

• Compound Name: (3E)-6-(1-benzofuran-2-yl)-3-[6-(1-benzofuran-2-yl)-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-1-(2-ethylhexyl)indol-2-one
• PubChem CID: 176730904
• Molecular Formula: C48H50N2O4
• Molecular Weight: 718.94 g/mol
• Exact Mass: 718.38
• IUPAC Name: (3E)-6-(1-benzofuran-2-yl)-3-[6-(1-benzofuran-2-yl)-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-1-(2-ethylhexyl)indol-2-one
• SMILES: CCCCC(CC)CN1C(=O)/C(=C2/C(=O)N(CC(CC)CCCC)c3cc(-c4cc5ccccc5o4)ccc32)c2ccc(-c3cc4ccccc4o3)cc21
• InChI: InChI=1S/C48H50N2O4/c1-5-9-15-31(7-3)29-49-39-25-35(43-27-33-17-11-13-19-41(33)53-43)21-23-37(39)45(47(49)51)46-38-24-22-36(44-28-34-18-12-14-20-42(34)54-44)26-40(38)50(48(46)52)30-32(8-4)16-10-6-2/h11-14,17-28,31-32H,5-10,15-16,29-30H2,1-4H3/b46-45+
• InChIKey: SVPRGPMJOLXSLL-XVIFHXHVSA-N
• XLogP: 12.55
• TPSA: 66.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.94
LogP ≤ 5	12.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E)-6-(1-benzofuran-2-yl)-3-[6-(1-benzofuran-2-yl)-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-1-(2-ethylhexyl)indol-2-one?

The IUPAC name of (3E)-6-(1-benzofuran-2-yl)-3-[6-(1-benzofuran-2-yl)-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-1-(2-ethylhexyl)indol-2-one (CID 176730904) is (3E)-6-(1-benzofuran-2-yl)-3-[6-(1-benzofuran-2-yl)-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-1-(2-ethylhexyl)indol-2-one.

What is the SMILES notation for (3E)-6-(1-benzofuran-2-yl)-3-[6-(1-benzofuran-2-yl)-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-1-(2-ethylhexyl)indol-2-one?

The canonical SMILES for (3E)-6-(1-benzofuran-2-yl)-3-[6-(1-benzofuran-2-yl)-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-1-(2-ethylhexyl)indol-2-one is CCCCC(CC)CN1C(=O)/C(=C2/C(=O)N(CC(CC)CCCC)c3cc(-c4cc5ccccc5o4)ccc32)c2ccc(-c3cc4ccccc4o3)cc21.

What is the InChIKey of (3E)-6-(1-benzofuran-2-yl)-3-[6-(1-benzofuran-2-yl)-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-1-(2-ethylhexyl)indol-2-one?

The InChIKey is SVPRGPMJOLXSLL-XVIFHXHVSA-N. The full InChI is InChI=1S/C48H50N2O4/c1-5-9-15-31(7-3)29-49-39-25-35(43-27-33-17-11-13-19-41(33)53-43)21-23-37(39)45(47(49)51)46-38-24-22-36(44-28-34-18-12-14-20-42(34)54-44)26-40(38)50(48(46)52)30-32(8-4)16-10-6-2/h11-14,17-28,31-32H,5-10,15-16,29-30H2,1-4H3/b46-45+.

What are the key properties of (3E)-6-(1-benzofuran-2-yl)-3-[6-(1-benzofuran-2-yl)-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-1-(2-ethylhexyl)indol-2-one?

(3E)-6-(1-benzofuran-2-yl)-3-[6-(1-benzofuran-2-yl)-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-1-(2-ethylhexyl)indol-2-one has a molecular weight of 718.94 g/mol, XLogP of 12.55, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-6-(1-benzofuran-2-yl)-3-[6-(1-benzofuran-2-yl)-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-1-(2-ethylhexyl)indol-2-one is sourced from PubChem (CID 176730904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).