2-(2,4-dichlorophenoxy)-N-[(E)-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]acetamide

C27H25Cl2N3O4 — CID 19160342

About 2-(2,4-dichlorophenoxy)-N-[(E)-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]acetamide

2-(2,4-dichlorophenoxy)-N-[(E)-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]acetamide (PubChem CID 19160342) has the molecular formula C27H25Cl2N3O4 and a molecular weight of 526.42 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-N-[(E)-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]acetamide.

Molecular Properties

• Compound Name: 2-(2,4-dichlorophenoxy)-N-[(E)-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]acetamide
• PubChem CID: 19160342
• Molecular Formula: C27H25Cl2N3O4
• Molecular Weight: 526.42 g/mol
• Exact Mass: 525.12
• IUPAC Name: 2-(2,4-dichlorophenoxy)-N-[(E)-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]acetamide
• SMILES: Cc1c(C(=O)N2CCc3ccccc3C2)oc2c1/C(=N/NC(=O)COc1ccc(Cl)cc1Cl)CCC2
• InChI: InChI=1S/C27H25Cl2N3O4/c1-16-25-21(30-31-24(33)15-35-22-10-9-19(28)13-20(22)29)7-4-8-23(25)36-26(16)27(34)32-12-11-17-5-2-3-6-18(17)14-32/h2-3,5-6,9-10,13H,4,7-8,11-12,14-15H2,1H3,(H,31,33)/b30-21+
• InChIKey: XBWHDGIMRGDPAR-MWAVMZGNSA-N
• XLogP: 5.33
• TPSA: 84.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.42
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(2,4-dichlorophenoxy)-N-[(E)-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]acetamide?

The IUPAC name of 2-(2,4-dichlorophenoxy)-N-[(E)-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]acetamide (CID 19160342) is 2-(2,4-dichlorophenoxy)-N-[(E)-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]acetamide.

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

The canonical SMILES for 2-(2,4-dichlorophenoxy)-N-[(E)-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]acetamide is Cc1c(C(=O)N2CCc3ccccc3C2)oc2c1/C(=N/NC(=O)COc1ccc(Cl)cc1Cl)CCC2.

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

The InChIKey is XBWHDGIMRGDPAR-MWAVMZGNSA-N. The full InChI is InChI=1S/C27H25Cl2N3O4/c1-16-25-21(30-31-24(33)15-35-22-10-9-19(28)13-20(22)29)7-4-8-23(25)36-26(16)27(34)32-12-11-17-5-2-3-6-18(17)14-32/h2-3,5-6,9-10,13H,4,7-8,11-12,14-15H2,1H3,(H,31,33)/b30-21+.

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

2-(2,4-dichlorophenoxy)-N-[(E)-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]acetamide has a molecular weight of 526.42 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dichlorophenoxy)-N-[(E)-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]acetamide is sourced from PubChem (CID 19160342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).