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

C26H24Cl2N4O6 — CID 19160376

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

2-(2,4-dichlorophenoxy)-N-[(E)-[2-[[(4-methoxybenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]acetamide (PubChem CID 19160376) has the molecular formula C26H24Cl2N4O6 and a molecular weight of 559.41 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-N-[(E)-[2-[[(4-methoxybenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]acetamide.

Molecular Properties

• Compound Name: 2-(2,4-dichlorophenoxy)-N-[(E)-[2-[[(4-methoxybenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]acetamide
• PubChem CID: 19160376
• Molecular Formula: C26H24Cl2N4O6
• Molecular Weight: 559.41 g/mol
• Exact Mass: 558.11
• IUPAC Name: 2-(2,4-dichlorophenoxy)-N-[(E)-[2-[[(4-methoxybenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]acetamide
• SMILES: COc1ccc(C(=O)NNC(=O)c2oc3c(c2C)/C(=N/NC(=O)COc2ccc(Cl)cc2Cl)CCC3)cc1
• InChI: InChI=1S/C26H24Cl2N4O6/c1-14-23-19(29-30-22(33)13-37-20-11-8-16(27)12-18(20)28)4-3-5-21(23)38-24(14)26(35)32-31-25(34)15-6-9-17(36-2)10-7-15/h6-12H,3-5,13H2,1-2H3,(H,30,33)(H,31,34)(H,32,35)/b29-19+
• InChIKey: NMRBAESGKRCOOK-VUTHCHCSSA-N
• XLogP: 4.21
• TPSA: 131.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.41
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[[(4-methoxybenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]acetamide?

The IUPAC name of 2-(2,4-dichlorophenoxy)-N-[(E)-[2-[[(4-methoxybenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]acetamide (CID 19160376) is 2-(2,4-dichlorophenoxy)-N-[(E)-[2-[[(4-methoxybenzoyl)amino]carbamoyl]-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-[[(4-methoxybenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]acetamide?

The canonical SMILES for 2-(2,4-dichlorophenoxy)-N-[(E)-[2-[[(4-methoxybenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]acetamide is COc1ccc(C(=O)NNC(=O)c2oc3c(c2C)/C(=N/NC(=O)COc2ccc(Cl)cc2Cl)CCC3)cc1.

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

The InChIKey is NMRBAESGKRCOOK-VUTHCHCSSA-N. The full InChI is InChI=1S/C26H24Cl2N4O6/c1-14-23-19(29-30-22(33)13-37-20-11-8-16(27)12-18(20)28)4-3-5-21(23)38-24(14)26(35)32-31-25(34)15-6-9-17(36-2)10-7-15/h6-12H,3-5,13H2,1-2H3,(H,30,33)(H,31,34)(H,32,35)/b29-19+.

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

2-(2,4-dichlorophenoxy)-N-[(E)-[2-[[(4-methoxybenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]acetamide has a molecular weight of 559.41 g/mol, XLogP of 4.21, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dichlorophenoxy)-N-[(E)-[2-[[(4-methoxybenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]acetamide is sourced from PubChem (CID 19160376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).