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

C26H21ClN4O3 — CID 19157822

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

(4E)-N-(5-chloro-2-pyridinyl)-3-methyl-4-(naphthalene-1-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19157822) has the molecular formula C26H21ClN4O3 and a molecular weight of 472.93 g/mol. Its IUPAC name is (4E)-N-(5-chloro-2-pyridinyl)-3-methyl-4-(naphthalene-1-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: (4E)-N-(5-chloro-2-pyridinyl)-3-methyl-4-(naphthalene-1-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
• PubChem CID: 19157822
• Molecular Formula: C26H21ClN4O3
• Molecular Weight: 472.93 g/mol
• Exact Mass: 472.13
• IUPAC Name: (4E)-N-(5-chloro-2-pyridinyl)-3-methyl-4-(naphthalene-1-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
• SMILES: Cc1c(C(=O)Nc2ccc(Cl)cn2)oc2c1/C(=N/NC(=O)c1cccc3ccccc13)CCC2
• InChI: InChI=1S/C26H21ClN4O3/c1-15-23-20(30-31-25(32)19-9-4-7-16-6-2-3-8-18(16)19)10-5-11-21(23)34-24(15)26(33)29-22-13-12-17(27)14-28-22/h2-4,6-9,12-14H,5,10-11H2,1H3,(H,31,32)(H,28,29,33)/b30-20+
• InChIKey: OHQIZGHQOSQXFW-TWKHWXDSSA-N
• XLogP: 5.51
• TPSA: 96.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.93
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
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-(5-chloro-2-pyridinyl)-3-methyl-4-(naphthalene-1-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?

The IUPAC name of (4E)-N-(5-chloro-2-pyridinyl)-3-methyl-4-(naphthalene-1-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19157822) is (4E)-N-(5-chloro-2-pyridinyl)-3-methyl-4-(naphthalene-1-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

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

The canonical SMILES for (4E)-N-(5-chloro-2-pyridinyl)-3-methyl-4-(naphthalene-1-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2ccc(Cl)cn2)oc2c1/C(=N/NC(=O)c1cccc3ccccc13)CCC2.

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

The InChIKey is OHQIZGHQOSQXFW-TWKHWXDSSA-N. The full InChI is InChI=1S/C26H21ClN4O3/c1-15-23-20(30-31-25(32)19-9-4-7-16-6-2-3-8-18(16)19)10-5-11-21(23)34-24(15)26(33)29-22-13-12-17(27)14-28-22/h2-4,6-9,12-14H,5,10-11H2,1H3,(H,31,32)(H,28,29,33)/b30-20+.

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

(4E)-N-(5-chloro-2-pyridinyl)-3-methyl-4-(naphthalene-1-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 472.93 g/mol, XLogP of 5.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-N-(5-chloro-2-pyridinyl)-3-methyl-4-(naphthalene-1-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19157822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).