(5-bromoquinolin-8-yl) (4E)-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate

C27H22BrN3O5 — CID 19158219

About (5-bromoquinolin-8-yl) (4E)-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate

(5-bromoquinolin-8-yl) (4E)-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate (PubChem CID 19158219) has the molecular formula C27H22BrN3O5 and a molecular weight of 548.39 g/mol. Its IUPAC name is (5-bromoquinolin-8-yl) (4E)-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: (5-bromoquinolin-8-yl) (4E)-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
• PubChem CID: 19158219
• Molecular Formula: C27H22BrN3O5
• Molecular Weight: 548.39 g/mol
• Exact Mass: 547.07
• IUPAC Name: (5-bromoquinolin-8-yl) (4E)-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
• SMILES: COc1ccc(C(=O)N/N=C2\CCCc3oc(C(=O)Oc4ccc(Br)c5cccnc45)c(C)c32)cc1
• InChI: InChI=1S/C27H22BrN3O5/c1-15-23-20(30-31-26(32)16-8-10-17(34-2)11-9-16)6-3-7-21(23)35-25(15)27(33)36-22-13-12-19(28)18-5-4-14-29-24(18)22/h4-5,8-14H,3,6-7H2,1-2H3,(H,31,32)/b30-20+
• InChIKey: YOZLCMGEHKNEFW-TWKHWXDSSA-N
• XLogP: 5.60
• TPSA: 103.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.39
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5-bromoquinolin-8-yl) (4E)-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate?

The IUPAC name of (5-bromoquinolin-8-yl) (4E)-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate (CID 19158219) is (5-bromoquinolin-8-yl) (4E)-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate.

What is the SMILES notation for (5-bromoquinolin-8-yl) (4E)-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate?

The canonical SMILES for (5-bromoquinolin-8-yl) (4E)-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate is COc1ccc(C(=O)N/N=C2\CCCc3oc(C(=O)Oc4ccc(Br)c5cccnc45)c(C)c32)cc1.

What is the InChIKey of (5-bromoquinolin-8-yl) (4E)-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate?

The InChIKey is YOZLCMGEHKNEFW-TWKHWXDSSA-N. The full InChI is InChI=1S/C27H22BrN3O5/c1-15-23-20(30-31-26(32)16-8-10-17(34-2)11-9-16)6-3-7-21(23)35-25(15)27(33)36-22-13-12-19(28)18-5-4-14-29-24(18)22/h4-5,8-14H,3,6-7H2,1-2H3,(H,31,32)/b30-20+.

What are the key properties of (5-bromoquinolin-8-yl) (4E)-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate?

(5-bromoquinolin-8-yl) (4E)-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate has a molecular weight of 548.39 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5-bromoquinolin-8-yl) (4E)-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate is sourced from PubChem (CID 19158219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).