(4E)-N-(2,4-difluorophenyl)-3-methyl-4-(phenylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide

C22H19F2N3O2 — CID 19161913

About (4E)-N-(2,4-difluorophenyl)-3-methyl-4-(phenylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide

(4E)-N-(2,4-difluorophenyl)-3-methyl-4-(phenylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19161913) has the molecular formula C22H19F2N3O2 and a molecular weight of 395.41 g/mol. Its IUPAC name is (4E)-N-(2,4-difluorophenyl)-3-methyl-4-(phenylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: (4E)-N-(2,4-difluorophenyl)-3-methyl-4-(phenylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
• PubChem CID: 19161913
• Molecular Formula: C22H19F2N3O2
• Molecular Weight: 395.41 g/mol
• Exact Mass: 395.14
• IUPAC Name: (4E)-N-(2,4-difluorophenyl)-3-methyl-4-(phenylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
• SMILES: Cc1c(C(=O)Nc2ccc(F)cc2F)oc2c1/C(=N/Nc1ccccc1)CCC2
• InChI: InChI=1S/C22H19F2N3O2/c1-13-20-18(27-26-15-6-3-2-4-7-15)8-5-9-19(20)29-21(13)22(28)25-17-11-10-14(23)12-16(17)24/h2-4,6-7,10-12,26H,5,8-9H2,1H3,(H,25,28)/b27-18+
• InChIKey: PUSADKJWOXIYCR-OVVQPSECSA-N
• XLogP: 5.27
• TPSA: 66.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.41
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-(2,4-difluorophenyl)-3-methyl-4-(phenylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?

The IUPAC name of (4E)-N-(2,4-difluorophenyl)-3-methyl-4-(phenylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19161913) is (4E)-N-(2,4-difluorophenyl)-3-methyl-4-(phenylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

What is the SMILES notation for (4E)-N-(2,4-difluorophenyl)-3-methyl-4-(phenylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?

The canonical SMILES for (4E)-N-(2,4-difluorophenyl)-3-methyl-4-(phenylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2ccc(F)cc2F)oc2c1/C(=N/Nc1ccccc1)CCC2.

What is the InChIKey of (4E)-N-(2,4-difluorophenyl)-3-methyl-4-(phenylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?

The InChIKey is PUSADKJWOXIYCR-OVVQPSECSA-N. The full InChI is InChI=1S/C22H19F2N3O2/c1-13-20-18(27-26-15-6-3-2-4-7-15)8-5-9-19(20)29-21(13)22(28)25-17-11-10-14(23)12-16(17)24/h2-4,6-7,10-12,26H,5,8-9H2,1H3,(H,25,28)/b27-18+.

What are the key properties of (4E)-N-(2,4-difluorophenyl)-3-methyl-4-(phenylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?

(4E)-N-(2,4-difluorophenyl)-3-methyl-4-(phenylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 395.41 g/mol, XLogP of 5.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-N-(2,4-difluorophenyl)-3-methyl-4-(phenylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19161913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).