(4E)-N-(9-ethylcarbazol-3-yl)-3-methyl-4-[(4-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide

C31H27N5O5 — CID 19156426

About (4E)-N-(9-ethylcarbazol-3-yl)-3-methyl-4-[(4-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide

(4E)-N-(9-ethylcarbazol-3-yl)-3-methyl-4-[(4-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19156426) has the molecular formula C31H27N5O5 and a molecular weight of 549.59 g/mol. Its IUPAC name is (4E)-N-(9-ethylcarbazol-3-yl)-3-methyl-4-[(4-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: (4E)-N-(9-ethylcarbazol-3-yl)-3-methyl-4-[(4-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
• PubChem CID: 19156426
• Molecular Formula: C31H27N5O5
• Molecular Weight: 549.59 g/mol
• Exact Mass: 549.20
• IUPAC Name: (4E)-N-(9-ethylcarbazol-3-yl)-3-methyl-4-[(4-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
• SMILES: CCn1c2ccccc2c2cc(NC(=O)c3oc4c(c3C)/C(=N/NC(=O)c3ccc([N+](=O)[O-])cc3)CCC4)ccc21
• InChI: InChI=1S/C31H27N5O5/c1-3-35-25-9-5-4-7-22(25)23-17-20(13-16-26(23)35)32-31(38)29-18(2)28-24(8-6-10-27(28)41-29)33-34-30(37)19-11-14-21(15-12-19)36(39)40/h4-5,7,9,11-17H,3,6,8,10H2,1-2H3,(H,32,38)(H,34,37)/b33-24+
• InChIKey: GIUWCKQWBVZYFD-IWBSIUBASA-N
• XLogP: 6.35
• TPSA: 131.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.59
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
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 (4E)-N-(9-ethylcarbazol-3-yl)-3-methyl-4-[(4-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?

The IUPAC name of (4E)-N-(9-ethylcarbazol-3-yl)-3-methyl-4-[(4-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19156426) is (4E)-N-(9-ethylcarbazol-3-yl)-3-methyl-4-[(4-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

What is the SMILES notation for (4E)-N-(9-ethylcarbazol-3-yl)-3-methyl-4-[(4-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?

The canonical SMILES for (4E)-N-(9-ethylcarbazol-3-yl)-3-methyl-4-[(4-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide is CCn1c2ccccc2c2cc(NC(=O)c3oc4c(c3C)/C(=N/NC(=O)c3ccc([N+](=O)[O-])cc3)CCC4)ccc21.

What is the InChIKey of (4E)-N-(9-ethylcarbazol-3-yl)-3-methyl-4-[(4-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?

The InChIKey is GIUWCKQWBVZYFD-IWBSIUBASA-N. The full InChI is InChI=1S/C31H27N5O5/c1-3-35-25-9-5-4-7-22(25)23-17-20(13-16-26(23)35)32-31(38)29-18(2)28-24(8-6-10-27(28)41-29)33-34-30(37)19-11-14-21(15-12-19)36(39)40/h4-5,7,9,11-17H,3,6,8,10H2,1-2H3,(H,32,38)(H,34,37)/b33-24+.

What are the key properties of (4E)-N-(9-ethylcarbazol-3-yl)-3-methyl-4-[(4-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?

(4E)-N-(9-ethylcarbazol-3-yl)-3-methyl-4-[(4-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 549.59 g/mol, XLogP of 6.35, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-N-(9-ethylcarbazol-3-yl)-3-methyl-4-[(4-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19156426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).