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

C24H20ClN5O6 — CID 19157514

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

3-chloro-N-[(E)-[3-methyl-2-[[(2-nitrobenzoyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide (PubChem CID 19157514) has the molecular formula C24H20ClN5O6 and a molecular weight of 509.91 g/mol. Its IUPAC name is 3-chloro-N-[(E)-[3-methyl-2-[[(2-nitrobenzoyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[(E)-[3-methyl-2-[[(2-nitrobenzoyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
• PubChem CID: 19157514
• Molecular Formula: C24H20ClN5O6
• Molecular Weight: 509.91 g/mol
• Exact Mass: 509.11
• IUPAC Name: 3-chloro-N-[(E)-[3-methyl-2-[[(2-nitrobenzoyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
• SMILES: Cc1c(C(=O)NNC(=O)c2ccccc2[N+](=O)[O-])oc2c1/C(=N/NC(=O)c1cccc(Cl)c1)CCC2
• InChI: InChI=1S/C24H20ClN5O6/c1-13-20-17(26-27-22(31)14-6-4-7-15(25)12-14)9-5-11-19(20)36-21(13)24(33)29-28-23(32)16-8-2-3-10-18(16)30(34)35/h2-4,6-8,10,12H,5,9,11H2,1H3,(H,27,31)(H,28,32)(H,29,33)/b26-17+
• InChIKey: YYQXLSMLSVMPIS-YZSQISJMSA-N
• XLogP: 3.69
• TPSA: 155.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.91
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 3-chloro-N-[(E)-[3-methyl-2-[[(2-nitrobenzoyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide (CID 19157514) is 3-chloro-N-[(E)-[3-methyl-2-[[(2-nitrobenzoyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide.

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

The canonical SMILES for 3-chloro-N-[(E)-[3-methyl-2-[[(2-nitrobenzoyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide is Cc1c(C(=O)NNC(=O)c2ccccc2[N+](=O)[O-])oc2c1/C(=N/NC(=O)c1cccc(Cl)c1)CCC2.

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

The InChIKey is YYQXLSMLSVMPIS-YZSQISJMSA-N. The full InChI is InChI=1S/C24H20ClN5O6/c1-13-20-17(26-27-22(31)14-6-4-7-15(25)12-14)9-5-11-19(20)36-21(13)24(33)29-28-23(32)16-8-2-3-10-18(16)30(34)35/h2-4,6-8,10,12H,5,9,11H2,1H3,(H,27,31)(H,28,32)(H,29,33)/b26-17+.

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

3-chloro-N-[(E)-[3-methyl-2-[[(2-nitrobenzoyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide has a molecular weight of 509.91 g/mol, XLogP of 3.69, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[(E)-[3-methyl-2-[[(2-nitrobenzoyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide is sourced from PubChem (CID 19157514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).