(4E)-N-ethyl-4-[(2-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(3-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide

C27H29N3O4 — CID 19157363

About (4E)-N-ethyl-4-[(2-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(3-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide

(4E)-N-ethyl-4-[(2-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(3-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19157363) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is (4E)-N-ethyl-4-[(2-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(3-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: (4E)-N-ethyl-4-[(2-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(3-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
• PubChem CID: 19157363
• Molecular Formula: C27H29N3O4
• Molecular Weight: 459.55 g/mol
• Exact Mass: 459.22
• IUPAC Name: (4E)-N-ethyl-4-[(2-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(3-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
• SMILES: CCN(C(=O)c1oc2c(c1C)/C(=N/NC(=O)c1ccccc1OC)CCC2)c1cccc(C)c1
• InChI: InChI=1S/C27H29N3O4/c1-5-30(19-11-8-10-17(2)16-19)27(32)25-18(3)24-21(13-9-15-23(24)34-25)28-29-26(31)20-12-6-7-14-22(20)33-4/h6-8,10-12,14,16H,5,9,13,15H2,1-4H3,(H,29,31)/b28-21+
• InChIKey: UGMQZZSMPVDHEY-SGWCAAJKSA-N
• XLogP: 5.04
• TPSA: 84.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.55
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-N-ethyl-4-[(2-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(3-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?

The IUPAC name of (4E)-N-ethyl-4-[(2-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(3-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19157363) is (4E)-N-ethyl-4-[(2-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(3-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

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

The canonical SMILES for (4E)-N-ethyl-4-[(2-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(3-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide is CCN(C(=O)c1oc2c(c1C)/C(=N/NC(=O)c1ccccc1OC)CCC2)c1cccc(C)c1.

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

The InChIKey is UGMQZZSMPVDHEY-SGWCAAJKSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-5-30(19-11-8-10-17(2)16-19)27(32)25-18(3)24-21(13-9-15-23(24)34-25)28-29-26(31)20-12-6-7-14-22(20)33-4/h6-8,10-12,14,16H,5,9,13,15H2,1-4H3,(H,29,31)/b28-21+.

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

(4E)-N-ethyl-4-[(2-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(3-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 459.55 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-N-ethyl-4-[(2-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(3-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19157363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).