[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 7-methoxy-1-benzofuran-2-carboxylate

C30H27NO6 — CID 95021194

About [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 7-methoxy-1-benzofuran-2-carboxylate

[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 7-methoxy-1-benzofuran-2-carboxylate (PubChem CID 95021194) has the molecular formula C30H27NO6 and a molecular weight of 497.55 g/mol. Its IUPAC name is [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 7-methoxy-1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 7-methoxy-1-benzofuran-2-carboxylate
• PubChem CID: 95021194
• Molecular Formula: C30H27NO6
• Molecular Weight: 497.55 g/mol
• Exact Mass: 497.18
• IUPAC Name: [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 7-methoxy-1-benzofuran-2-carboxylate
• SMILES: CCN(CC)c1ccc(/C=C2\Oc3cc(OC(=O)c4cc5cccc(OC)c5o4)cc(C)c3C2=O)cc1
• InChI: InChI=1S/C30H27NO6/c1-5-31(6-2)21-12-10-19(11-13-21)15-25-28(32)27-18(3)14-22(17-24(27)36-25)35-30(33)26-16-20-8-7-9-23(34-4)29(20)37-26/h7-17H,5-6H2,1-4H3/b25-15-
• InChIKey: QHZGJPGIMJARCR-MYYYXRDXSA-N
• XLogP: 6.43
• TPSA: 78.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.55
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 7-methoxy-1-benzofuran-2-carboxylate?

The IUPAC name of [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 7-methoxy-1-benzofuran-2-carboxylate (CID 95021194) is [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 7-methoxy-1-benzofuran-2-carboxylate.

What is the SMILES notation for [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 7-methoxy-1-benzofuran-2-carboxylate?

The canonical SMILES for [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 7-methoxy-1-benzofuran-2-carboxylate is CCN(CC)c1ccc(/C=C2\Oc3cc(OC(=O)c4cc5cccc(OC)c5o4)cc(C)c3C2=O)cc1.

What is the InChIKey of [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 7-methoxy-1-benzofuran-2-carboxylate?

The InChIKey is QHZGJPGIMJARCR-MYYYXRDXSA-N. The full InChI is InChI=1S/C30H27NO6/c1-5-31(6-2)21-12-10-19(11-13-21)15-25-28(32)27-18(3)14-22(17-24(27)36-25)35-30(33)26-16-20-8-7-9-23(34-4)29(20)37-26/h7-17H,5-6H2,1-4H3/b25-15-.

What are the key properties of [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 7-methoxy-1-benzofuran-2-carboxylate?

[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 7-methoxy-1-benzofuran-2-carboxylate has a molecular weight of 497.55 g/mol, XLogP of 6.43, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 7-methoxy-1-benzofuran-2-carboxylate is sourced from PubChem (CID 95021194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).