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

C28H24ClN3O3 — CID 19161900

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

(4E)-N-(5-chloro-2-phenoxyphenyl)-3-methyl-4-(phenylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19161900) has the molecular formula C28H24ClN3O3 and a molecular weight of 485.97 g/mol. Its IUPAC name is (4E)-N-(5-chloro-2-phenoxyphenyl)-3-methyl-4-(phenylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: (4E)-N-(5-chloro-2-phenoxyphenyl)-3-methyl-4-(phenylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
• PubChem CID: 19161900
• Molecular Formula: C28H24ClN3O3
• Molecular Weight: 485.97 g/mol
• Exact Mass: 485.15
• IUPAC Name: (4E)-N-(5-chloro-2-phenoxyphenyl)-3-methyl-4-(phenylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
• SMILES: Cc1c(C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)oc2c1/C(=N/Nc1ccccc1)CCC2
• InChI: InChI=1S/C28H24ClN3O3/c1-18-26-22(32-31-20-9-4-2-5-10-20)13-8-14-25(26)35-27(18)28(33)30-23-17-19(29)15-16-24(23)34-21-11-6-3-7-12-21/h2-7,9-12,15-17,31H,8,13-14H2,1H3,(H,30,33)/b32-22+
• InChIKey: UERBXVZAKIBCHK-WEMUVCOSSA-N
• XLogP: 7.44
• TPSA: 75.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.97
LogP ≤ 5	7.44
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-phenoxyphenyl)-3-methyl-4-(phenylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?

The IUPAC name of (4E)-N-(5-chloro-2-phenoxyphenyl)-3-methyl-4-(phenylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19161900) is (4E)-N-(5-chloro-2-phenoxyphenyl)-3-methyl-4-(phenylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

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

The canonical SMILES for (4E)-N-(5-chloro-2-phenoxyphenyl)-3-methyl-4-(phenylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)oc2c1/C(=N/Nc1ccccc1)CCC2.

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

The InChIKey is UERBXVZAKIBCHK-WEMUVCOSSA-N. The full InChI is InChI=1S/C28H24ClN3O3/c1-18-26-22(32-31-20-9-4-2-5-10-20)13-8-14-25(26)35-27(18)28(33)30-23-17-19(29)15-16-24(23)34-21-11-6-3-7-12-21/h2-7,9-12,15-17,31H,8,13-14H2,1H3,(H,30,33)/b32-22+.

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

(4E)-N-(5-chloro-2-phenoxyphenyl)-3-methyl-4-(phenylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 485.97 g/mol, XLogP of 7.44, 6 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-phenoxyphenyl)-3-methyl-4-(phenylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19161900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).