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

C24H19F3N4O5 — CID 19156489

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

(4E)-3-methyl-4-[(4-nitrobenzoyl)hydrazinylidene]-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19156489) has the molecular formula C24H19F3N4O5 and a molecular weight of 500.43 g/mol. Its IUPAC name is (4E)-3-methyl-4-[(4-nitrobenzoyl)hydrazinylidene]-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: (4E)-3-methyl-4-[(4-nitrobenzoyl)hydrazinylidene]-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
• PubChem CID: 19156489
• Molecular Formula: C24H19F3N4O5
• Molecular Weight: 500.43 g/mol
• Exact Mass: 500.13
• IUPAC Name: (4E)-3-methyl-4-[(4-nitrobenzoyl)hydrazinylidene]-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
• SMILES: Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)oc2c1/C(=N/NC(=O)c1ccc([N+](=O)[O-])cc1)CCC2
• InChI: InChI=1S/C24H19F3N4O5/c1-13-20-18(29-30-22(32)14-8-10-17(11-9-14)31(34)35)6-3-7-19(20)36-21(13)23(33)28-16-5-2-4-15(12-16)24(25,26)27/h2,4-5,8-12H,3,6-7H2,1H3,(H,28,33)(H,30,32)/b29-18+
• InChIKey: CBSOZTNKRZHTKQ-RDRPBHBLSA-N
• XLogP: 5.24
• TPSA: 126.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.43
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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)-3-methyl-4-[(4-nitrobenzoyl)hydrazinylidene]-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?

The IUPAC name of (4E)-3-methyl-4-[(4-nitrobenzoyl)hydrazinylidene]-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19156489) is (4E)-3-methyl-4-[(4-nitrobenzoyl)hydrazinylidene]-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

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

The canonical SMILES for (4E)-3-methyl-4-[(4-nitrobenzoyl)hydrazinylidene]-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)oc2c1/C(=N/NC(=O)c1ccc([N+](=O)[O-])cc1)CCC2.

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

The InChIKey is CBSOZTNKRZHTKQ-RDRPBHBLSA-N. The full InChI is InChI=1S/C24H19F3N4O5/c1-13-20-18(29-30-22(32)14-8-10-17(11-9-14)31(34)35)6-3-7-19(20)36-21(13)23(33)28-16-5-2-4-15(12-16)24(25,26)27/h2,4-5,8-12H,3,6-7H2,1H3,(H,28,33)(H,30,32)/b29-18+.

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

(4E)-3-methyl-4-[(4-nitrobenzoyl)hydrazinylidene]-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 500.43 g/mol, XLogP of 5.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-3-methyl-4-[(4-nitrobenzoyl)hydrazinylidene]-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19156489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).