(4E)-N-(2,3-dichlorophenyl)-3-methyl-4-(naphthalene-1-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide

C27H21Cl2N3O3 — CID 19157821

About (4E)-N-(2,3-dichlorophenyl)-3-methyl-4-(naphthalene-1-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide

(4E)-N-(2,3-dichlorophenyl)-3-methyl-4-(naphthalene-1-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19157821) has the molecular formula C27H21Cl2N3O3 and a molecular weight of 506.39 g/mol. Its IUPAC name is (4E)-N-(2,3-dichlorophenyl)-3-methyl-4-(naphthalene-1-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: (4E)-N-(2,3-dichlorophenyl)-3-methyl-4-(naphthalene-1-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
• PubChem CID: 19157821
• Molecular Formula: C27H21Cl2N3O3
• Molecular Weight: 506.39 g/mol
• Exact Mass: 505.10
• IUPAC Name: (4E)-N-(2,3-dichlorophenyl)-3-methyl-4-(naphthalene-1-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
• SMILES: Cc1c(C(=O)Nc2cccc(Cl)c2Cl)oc2c1/C(=N/NC(=O)c1cccc3ccccc13)CCC2
• InChI: InChI=1S/C27H21Cl2N3O3/c1-15-23-20(31-32-26(33)18-10-4-8-16-7-2-3-9-17(16)18)12-6-14-22(23)35-25(15)27(34)30-21-13-5-11-19(28)24(21)29/h2-5,7-11,13H,6,12,14H2,1H3,(H,30,34)(H,32,33)/b31-20+
• InChIKey: VCPPYFSWCFIGSS-AJBULDERSA-N
• XLogP: 6.77
• TPSA: 83.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.39
LogP ≤ 5	6.77
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-(2,3-dichlorophenyl)-3-methyl-4-(naphthalene-1-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?

The IUPAC name of (4E)-N-(2,3-dichlorophenyl)-3-methyl-4-(naphthalene-1-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19157821) is (4E)-N-(2,3-dichlorophenyl)-3-methyl-4-(naphthalene-1-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

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

The canonical SMILES for (4E)-N-(2,3-dichlorophenyl)-3-methyl-4-(naphthalene-1-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2cccc(Cl)c2Cl)oc2c1/C(=N/NC(=O)c1cccc3ccccc13)CCC2.

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

The InChIKey is VCPPYFSWCFIGSS-AJBULDERSA-N. The full InChI is InChI=1S/C27H21Cl2N3O3/c1-15-23-20(31-32-26(33)18-10-4-8-16-7-2-3-9-17(16)18)12-6-14-22(23)35-25(15)27(34)30-21-13-5-11-19(28)24(21)29/h2-5,7-11,13H,6,12,14H2,1H3,(H,30,34)(H,32,33)/b31-20+.

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

(4E)-N-(2,3-dichlorophenyl)-3-methyl-4-(naphthalene-1-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 506.39 g/mol, XLogP of 6.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-N-(2,3-dichlorophenyl)-3-methyl-4-(naphthalene-1-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19157821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).