(4E)-4-[(2,4-dichlorobenzoyl)hydrazinylidene]-N-(9-ethylcarbazol-3-yl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide

C31H26Cl2N4O3 — CID 19157938

About (4E)-4-[(2,4-dichlorobenzoyl)hydrazinylidene]-N-(9-ethylcarbazol-3-yl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide

(4E)-4-[(2,4-dichlorobenzoyl)hydrazinylidene]-N-(9-ethylcarbazol-3-yl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19157938) has the molecular formula C31H26Cl2N4O3 and a molecular weight of 573.48 g/mol. Its IUPAC name is (4E)-4-[(2,4-dichlorobenzoyl)hydrazinylidene]-N-(9-ethylcarbazol-3-yl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: (4E)-4-[(2,4-dichlorobenzoyl)hydrazinylidene]-N-(9-ethylcarbazol-3-yl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
• PubChem CID: 19157938
• Molecular Formula: C31H26Cl2N4O3
• Molecular Weight: 573.48 g/mol
• Exact Mass: 572.14
• IUPAC Name: (4E)-4-[(2,4-dichlorobenzoyl)hydrazinylidene]-N-(9-ethylcarbazol-3-yl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
• SMILES: CCn1c2ccccc2c2cc(NC(=O)c3oc4c(c3C)/C(=N/NC(=O)c3ccc(Cl)cc3Cl)CCC4)ccc21
• InChI: InChI=1S/C31H26Cl2N4O3/c1-3-37-25-9-5-4-7-20(25)22-16-19(12-14-26(22)37)34-31(39)29-17(2)28-24(8-6-10-27(28)40-29)35-36-30(38)21-13-11-18(32)15-23(21)33/h4-5,7,9,11-16H,3,6,8,10H2,1-2H3,(H,34,39)(H,36,38)/b35-24+
• InChIKey: VPIPSMWMQWSQFL-JWHWKPFMSA-N
• XLogP: 7.75
• TPSA: 88.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.48
LogP ≤ 5	7.75
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)-4-[(2,4-dichlorobenzoyl)hydrazinylidene]-N-(9-ethylcarbazol-3-yl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?

The IUPAC name of (4E)-4-[(2,4-dichlorobenzoyl)hydrazinylidene]-N-(9-ethylcarbazol-3-yl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19157938) is (4E)-4-[(2,4-dichlorobenzoyl)hydrazinylidene]-N-(9-ethylcarbazol-3-yl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

What is the SMILES notation for (4E)-4-[(2,4-dichlorobenzoyl)hydrazinylidene]-N-(9-ethylcarbazol-3-yl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?

The canonical SMILES for (4E)-4-[(2,4-dichlorobenzoyl)hydrazinylidene]-N-(9-ethylcarbazol-3-yl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is CCn1c2ccccc2c2cc(NC(=O)c3oc4c(c3C)/C(=N/NC(=O)c3ccc(Cl)cc3Cl)CCC4)ccc21.

What is the InChIKey of (4E)-4-[(2,4-dichlorobenzoyl)hydrazinylidene]-N-(9-ethylcarbazol-3-yl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?

The InChIKey is VPIPSMWMQWSQFL-JWHWKPFMSA-N. The full InChI is InChI=1S/C31H26Cl2N4O3/c1-3-37-25-9-5-4-7-20(25)22-16-19(12-14-26(22)37)34-31(39)29-17(2)28-24(8-6-10-27(28)40-29)35-36-30(38)21-13-11-18(32)15-23(21)33/h4-5,7,9,11-16H,3,6,8,10H2,1-2H3,(H,34,39)(H,36,38)/b35-24+.

What are the key properties of (4E)-4-[(2,4-dichlorobenzoyl)hydrazinylidene]-N-(9-ethylcarbazol-3-yl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?

(4E)-4-[(2,4-dichlorobenzoyl)hydrazinylidene]-N-(9-ethylcarbazol-3-yl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 573.48 g/mol, XLogP of 7.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(2,4-dichlorobenzoyl)hydrazinylidene]-N-(9-ethylcarbazol-3-yl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19157938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).