2-(4,6-dimethyl-1-benzofuran-3-yl)-N-[(E)-[3-methyl-2-[(N-phenylanilino)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]acetamide

C34H32N4O4 — CID 19163526

About 2-(4,6-dimethyl-1-benzofuran-3-yl)-N-[(E)-[3-methyl-2-[(N-phenylanilino)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]acetamide

2-(4,6-dimethyl-1-benzofuran-3-yl)-N-[(E)-[3-methyl-2-[(N-phenylanilino)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]acetamide (PubChem CID 19163526) has the molecular formula C34H32N4O4 and a molecular weight of 560.65 g/mol. Its IUPAC name is 2-(4,6-dimethyl-1-benzofuran-3-yl)-N-[(E)-[3-methyl-2-[(N-phenylanilino)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]acetamide.

Molecular Properties

• Compound Name: 2-(4,6-dimethyl-1-benzofuran-3-yl)-N-[(E)-[3-methyl-2-[(N-phenylanilino)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]acetamide
• PubChem CID: 19163526
• Molecular Formula: C34H32N4O4
• Molecular Weight: 560.65 g/mol
• Exact Mass: 560.24
• IUPAC Name: 2-(4,6-dimethyl-1-benzofuran-3-yl)-N-[(E)-[3-methyl-2-[(N-phenylanilino)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]acetamide
• SMILES: Cc1cc(C)c2c(CC(=O)N/N=C3\CCCc4oc(C(=O)NN(c5ccccc5)c5ccccc5)c(C)c43)coc2c1
• InChI: InChI=1S/C34H32N4O4/c1-21-17-22(2)31-24(20-41-29(31)18-21)19-30(39)36-35-27-15-10-16-28-32(27)23(3)33(42-28)34(40)37-38(25-11-6-4-7-12-25)26-13-8-5-9-14-26/h4-9,11-14,17-18,20H,10,15-16,19H2,1-3H3,(H,36,39)(H,37,40)/b35-27+
• InChIKey: IITZLEDRGNEDKS-ROMHNNFLSA-N
• XLogP: 6.83
• TPSA: 100.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.65
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethyl-1-benzofuran-3-yl)-N-[(E)-[3-methyl-2-[(N-phenylanilino)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]acetamide?

The IUPAC name of 2-(4,6-dimethyl-1-benzofuran-3-yl)-N-[(E)-[3-methyl-2-[(N-phenylanilino)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]acetamide (CID 19163526) is 2-(4,6-dimethyl-1-benzofuran-3-yl)-N-[(E)-[3-methyl-2-[(N-phenylanilino)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]acetamide.

What is the SMILES notation for 2-(4,6-dimethyl-1-benzofuran-3-yl)-N-[(E)-[3-methyl-2-[(N-phenylanilino)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]acetamide?

The canonical SMILES for 2-(4,6-dimethyl-1-benzofuran-3-yl)-N-[(E)-[3-methyl-2-[(N-phenylanilino)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]acetamide is Cc1cc(C)c2c(CC(=O)N/N=C3\CCCc4oc(C(=O)NN(c5ccccc5)c5ccccc5)c(C)c43)coc2c1.

What is the InChIKey of 2-(4,6-dimethyl-1-benzofuran-3-yl)-N-[(E)-[3-methyl-2-[(N-phenylanilino)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]acetamide?

The InChIKey is IITZLEDRGNEDKS-ROMHNNFLSA-N. The full InChI is InChI=1S/C34H32N4O4/c1-21-17-22(2)31-24(20-41-29(31)18-21)19-30(39)36-35-27-15-10-16-28-32(27)23(3)33(42-28)34(40)37-38(25-11-6-4-7-12-25)26-13-8-5-9-14-26/h4-9,11-14,17-18,20H,10,15-16,19H2,1-3H3,(H,36,39)(H,37,40)/b35-27+.

What are the key properties of 2-(4,6-dimethyl-1-benzofuran-3-yl)-N-[(E)-[3-methyl-2-[(N-phenylanilino)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]acetamide?

2-(4,6-dimethyl-1-benzofuran-3-yl)-N-[(E)-[3-methyl-2-[(N-phenylanilino)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]acetamide has a molecular weight of 560.65 g/mol, XLogP of 6.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4,6-dimethyl-1-benzofuran-3-yl)-N-[(E)-[3-methyl-2-[(N-phenylanilino)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]acetamide is sourced from PubChem (CID 19163526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).