(5-methyl-2-propan-2-ylphenyl) (4E)-4-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate

C32H34N2O5 — CID 19163414

About (5-methyl-2-propan-2-ylphenyl) (4E)-4-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate

(5-methyl-2-propan-2-ylphenyl) (4E)-4-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate (PubChem CID 19163414) has the molecular formula C32H34N2O5 and a molecular weight of 526.63 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylphenyl) (4E)-4-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: (5-methyl-2-propan-2-ylphenyl) (4E)-4-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
• PubChem CID: 19163414
• Molecular Formula: C32H34N2O5
• Molecular Weight: 526.63 g/mol
• Exact Mass: 526.25
• IUPAC Name: (5-methyl-2-propan-2-ylphenyl) (4E)-4-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
• SMILES: Cc1ccc(C(C)C)c(OC(=O)c2oc3c(c2C)/C(=N/NC(=O)Cc2coc4c(C)c(C)ccc24)CCC3)c1
• InChI: InChI=1S/C32H34N2O5/c1-17(2)23-12-10-18(3)14-27(23)39-32(36)31-21(6)29-25(8-7-9-26(29)38-31)33-34-28(35)15-22-16-37-30-20(5)19(4)11-13-24(22)30/h10-14,16-17H,7-9,15H2,1-6H3,(H,34,35)/b33-25+
• InChIKey: DPEUXJVJKSWECH-INKHBPHZSA-N
• XLogP: 7.00
• TPSA: 94.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.63
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylphenyl) (4E)-4-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate?

The IUPAC name of (5-methyl-2-propan-2-ylphenyl) (4E)-4-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate (CID 19163414) is (5-methyl-2-propan-2-ylphenyl) (4E)-4-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate.

What is the SMILES notation for (5-methyl-2-propan-2-ylphenyl) (4E)-4-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate?

The canonical SMILES for (5-methyl-2-propan-2-ylphenyl) (4E)-4-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate is Cc1ccc(C(C)C)c(OC(=O)c2oc3c(c2C)/C(=N/NC(=O)Cc2coc4c(C)c(C)ccc24)CCC3)c1.

What is the InChIKey of (5-methyl-2-propan-2-ylphenyl) (4E)-4-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate?

The InChIKey is DPEUXJVJKSWECH-INKHBPHZSA-N. The full InChI is InChI=1S/C32H34N2O5/c1-17(2)23-12-10-18(3)14-27(23)39-32(36)31-21(6)29-25(8-7-9-26(29)38-31)33-34-28(35)15-22-16-37-30-20(5)19(4)11-13-24(22)30/h10-14,16-17H,7-9,15H2,1-6H3,(H,34,35)/b33-25+.

What are the key properties of (5-methyl-2-propan-2-ylphenyl) (4E)-4-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate?

(5-methyl-2-propan-2-ylphenyl) (4E)-4-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate has a molecular weight of 526.63 g/mol, XLogP of 7.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5-methyl-2-propan-2-ylphenyl) (4E)-4-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate is sourced from PubChem (CID 19163414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).