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

C24H20ClN5O6 — CID 19157184

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

N-[(E)-[2-[[(3-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-3-nitrobenzamide (PubChem CID 19157184) has the molecular formula C24H20ClN5O6 and a molecular weight of 509.91 g/mol. Its IUPAC name is N-[(E)-[2-[[(3-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[(E)-[2-[[(3-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-3-nitrobenzamide
• PubChem CID: 19157184
• Molecular Formula: C24H20ClN5O6
• Molecular Weight: 509.91 g/mol
• Exact Mass: 509.11
• IUPAC Name: N-[(E)-[2-[[(3-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-3-nitrobenzamide
• SMILES: Cc1c(C(=O)NNC(=O)c2cccc(Cl)c2)oc2c1/C(=N/NC(=O)c1cccc([N+](=O)[O-])c1)CCC2
• InChI: InChI=1S/C24H20ClN5O6/c1-13-20-18(26-27-23(32)15-6-3-8-17(12-15)30(34)35)9-4-10-19(20)36-21(13)24(33)29-28-22(31)14-5-2-7-16(25)11-14/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,27,32)(H,28,31)(H,29,33)/b26-18+
• InChIKey: XZNYKYCKLBMXNY-NLRVBDNBSA-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 N-[(E)-[2-[[(3-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-3-nitrobenzamide?

The IUPAC name of N-[(E)-[2-[[(3-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-3-nitrobenzamide (CID 19157184) is N-[(E)-[2-[[(3-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-3-nitrobenzamide.

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

The canonical SMILES for N-[(E)-[2-[[(3-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-3-nitrobenzamide is Cc1c(C(=O)NNC(=O)c2cccc(Cl)c2)oc2c1/C(=N/NC(=O)c1cccc([N+](=O)[O-])c1)CCC2.

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

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

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

N-[(E)-[2-[[(3-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-3-nitrobenzamide 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 N-[(E)-[2-[[(3-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-3-nitrobenzamide is sourced from PubChem (CID 19157184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).