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

C24H20N6O8 — CID 19157179

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

N-[(E)-[3-methyl-2-[[(4-nitrobenzoyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-3-nitrobenzamide (PubChem CID 19157179) has the molecular formula C24H20N6O8 and a molecular weight of 520.46 g/mol. Its IUPAC name is N-[(E)-[3-methyl-2-[[(4-nitrobenzoyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[(E)-[3-methyl-2-[[(4-nitrobenzoyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-3-nitrobenzamide
• PubChem CID: 19157179
• Molecular Formula: C24H20N6O8
• Molecular Weight: 520.46 g/mol
• Exact Mass: 520.13
• IUPAC Name: N-[(E)-[3-methyl-2-[[(4-nitrobenzoyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-3-nitrobenzamide
• SMILES: Cc1c(C(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)oc2c1/C(=N/NC(=O)c1cccc([N+](=O)[O-])c1)CCC2
• InChI: InChI=1S/C24H20N6O8/c1-13-20-18(25-26-23(32)15-4-2-5-17(12-15)30(36)37)6-3-7-19(20)38-21(13)24(33)28-27-22(31)14-8-10-16(11-9-14)29(34)35/h2,4-5,8-12H,3,6-7H2,1H3,(H,26,32)(H,27,31)(H,28,33)/b25-18+
• InChIKey: DFDJFPVZKZIADN-XIEYBQDHSA-N
• XLogP: 2.95
• TPSA: 199.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.46
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of N-[(E)-[3-methyl-2-[[(4-nitrobenzoyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-3-nitrobenzamide (CID 19157179) is N-[(E)-[3-methyl-2-[[(4-nitrobenzoyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-3-nitrobenzamide.

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

The canonical SMILES for N-[(E)-[3-methyl-2-[[(4-nitrobenzoyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-3-nitrobenzamide is Cc1c(C(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)oc2c1/C(=N/NC(=O)c1cccc([N+](=O)[O-])c1)CCC2.

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

The InChIKey is DFDJFPVZKZIADN-XIEYBQDHSA-N. The full InChI is InChI=1S/C24H20N6O8/c1-13-20-18(25-26-23(32)15-4-2-5-17(12-15)30(36)37)6-3-7-19(20)38-21(13)24(33)28-27-22(31)14-8-10-16(11-9-14)29(34)35/h2,4-5,8-12H,3,6-7H2,1H3,(H,26,32)(H,27,31)(H,28,33)/b25-18+.

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

N-[(E)-[3-methyl-2-[[(4-nitrobenzoyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-3-nitrobenzamide has a molecular weight of 520.46 g/mol, XLogP of 2.95, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3-methyl-2-[[(4-nitrobenzoyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-3-nitrobenzamide is sourced from PubChem (CID 19157179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).