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

C25H21Cl2N5O7 — CID 19160368

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

2-(2,4-dichlorophenoxy)-N-[(E)-[3-methyl-2-[[(2-nitrobenzoyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]acetamide (PubChem CID 19160368) has the molecular formula C25H21Cl2N5O7 and a molecular weight of 574.38 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-N-[(E)-[3-methyl-2-[[(2-nitrobenzoyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]acetamide.

Molecular Properties

• Compound Name: 2-(2,4-dichlorophenoxy)-N-[(E)-[3-methyl-2-[[(2-nitrobenzoyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]acetamide
• PubChem CID: 19160368
• Molecular Formula: C25H21Cl2N5O7
• Molecular Weight: 574.38 g/mol
• Exact Mass: 573.08
• IUPAC Name: 2-(2,4-dichlorophenoxy)-N-[(E)-[3-methyl-2-[[(2-nitrobenzoyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]acetamide
• SMILES: Cc1c(C(=O)NNC(=O)c2ccccc2[N+](=O)[O-])oc2c1/C(=N/NC(=O)COc1ccc(Cl)cc1Cl)CCC2
• InChI: InChI=1S/C25H21Cl2N5O7/c1-13-22-17(28-29-21(33)12-38-19-10-9-14(26)11-16(19)27)6-4-8-20(22)39-23(13)25(35)31-30-24(34)15-5-2-3-7-18(15)32(36)37/h2-3,5,7,9-11H,4,6,8,12H2,1H3,(H,29,33)(H,30,34)(H,31,35)/b28-17+
• InChIKey: CZEILVAKIJCGSV-OGLMXYFKSA-N
• XLogP: 4.11
• TPSA: 165.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.38
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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)-[3-methyl-2-[[(2-nitrobenzoyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]acetamide?

The IUPAC name of 2-(2,4-dichlorophenoxy)-N-[(E)-[3-methyl-2-[[(2-nitrobenzoyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]acetamide (CID 19160368) is 2-(2,4-dichlorophenoxy)-N-[(E)-[3-methyl-2-[[(2-nitrobenzoyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]acetamide.

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

The canonical SMILES for 2-(2,4-dichlorophenoxy)-N-[(E)-[3-methyl-2-[[(2-nitrobenzoyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]acetamide is Cc1c(C(=O)NNC(=O)c2ccccc2[N+](=O)[O-])oc2c1/C(=N/NC(=O)COc1ccc(Cl)cc1Cl)CCC2.

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

The InChIKey is CZEILVAKIJCGSV-OGLMXYFKSA-N. The full InChI is InChI=1S/C25H21Cl2N5O7/c1-13-22-17(28-29-21(33)12-38-19-10-9-14(26)11-16(19)27)6-4-8-20(22)39-23(13)25(35)31-30-24(34)15-5-2-3-7-18(15)32(36)37/h2-3,5,7,9-11H,4,6,8,12H2,1H3,(H,29,33)(H,30,34)(H,31,35)/b28-17+.

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

2-(2,4-dichlorophenoxy)-N-[(E)-[3-methyl-2-[[(2-nitrobenzoyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]acetamide has a molecular weight of 574.38 g/mol, XLogP of 4.11, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dichlorophenoxy)-N-[(E)-[3-methyl-2-[[(2-nitrobenzoyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]acetamide is sourced from PubChem (CID 19160368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).