5,7-dibromo-N-[(Z)-[2-[(2-cyanophenyl)methoxy]naphthalen-1-yl]methylideneamino]-1-benzofuran-2-carboxamide

C28H17Br2N3O3 — CID 21376301

About 5,7-dibromo-N-[(Z)-[2-[(2-cyanophenyl)methoxy]naphthalen-1-yl]methylideneamino]-1-benzofuran-2-carboxamide

5,7-dibromo-N-[(Z)-[2-[(2-cyanophenyl)methoxy]naphthalen-1-yl]methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 21376301) has the molecular formula C28H17Br2N3O3 and a molecular weight of 603.27 g/mol. Its IUPAC name is 5,7-dibromo-N-[(Z)-[2-[(2-cyanophenyl)methoxy]naphthalen-1-yl]methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 5,7-dibromo-N-[(Z)-[2-[(2-cyanophenyl)methoxy]naphthalen-1-yl]methylideneamino]-1-benzofuran-2-carboxamide
• PubChem CID: 21376301
• Molecular Formula: C28H17Br2N3O3
• Molecular Weight: 603.27 g/mol
• Exact Mass: 600.96
• IUPAC Name: 5,7-dibromo-N-[(Z)-[2-[(2-cyanophenyl)methoxy]naphthalen-1-yl]methylideneamino]-1-benzofuran-2-carboxamide
• SMILES: N#Cc1ccccc1COc1ccc2ccccc2c1/C=N\NC(=O)c1cc2cc(Br)cc(Br)c2o1
• InChI: InChI=1S/C28H17Br2N3O3/c29-21-11-20-12-26(36-27(20)24(30)13-21)28(34)33-32-15-23-22-8-4-3-5-17(22)9-10-25(23)35-16-19-7-2-1-6-18(19)14-31/h1-13,15H,16H2,(H,33,34)/b32-15-
• InChIKey: LVIVTVBRKFZFMH-CNCDYAKUSA-N
• XLogP: 7.33
• TPSA: 87.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.27
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	1
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 5,7-dibromo-N-[(Z)-[2-[(2-cyanophenyl)methoxy]naphthalen-1-yl]methylideneamino]-1-benzofuran-2-carboxamide?

The IUPAC name of 5,7-dibromo-N-[(Z)-[2-[(2-cyanophenyl)methoxy]naphthalen-1-yl]methylideneamino]-1-benzofuran-2-carboxamide (CID 21376301) is 5,7-dibromo-N-[(Z)-[2-[(2-cyanophenyl)methoxy]naphthalen-1-yl]methylideneamino]-1-benzofuran-2-carboxamide.

What is the SMILES notation for 5,7-dibromo-N-[(Z)-[2-[(2-cyanophenyl)methoxy]naphthalen-1-yl]methylideneamino]-1-benzofuran-2-carboxamide?

The canonical SMILES for 5,7-dibromo-N-[(Z)-[2-[(2-cyanophenyl)methoxy]naphthalen-1-yl]methylideneamino]-1-benzofuran-2-carboxamide is N#Cc1ccccc1COc1ccc2ccccc2c1/C=N\NC(=O)c1cc2cc(Br)cc(Br)c2o1.

What is the InChIKey of 5,7-dibromo-N-[(Z)-[2-[(2-cyanophenyl)methoxy]naphthalen-1-yl]methylideneamino]-1-benzofuran-2-carboxamide?

The InChIKey is LVIVTVBRKFZFMH-CNCDYAKUSA-N. The full InChI is InChI=1S/C28H17Br2N3O3/c29-21-11-20-12-26(36-27(20)24(30)13-21)28(34)33-32-15-23-22-8-4-3-5-17(22)9-10-25(23)35-16-19-7-2-1-6-18(19)14-31/h1-13,15H,16H2,(H,33,34)/b32-15-.

What are the key properties of 5,7-dibromo-N-[(Z)-[2-[(2-cyanophenyl)methoxy]naphthalen-1-yl]methylideneamino]-1-benzofuran-2-carboxamide?

5,7-dibromo-N-[(Z)-[2-[(2-cyanophenyl)methoxy]naphthalen-1-yl]methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 603.27 g/mol, XLogP of 7.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-dibromo-N-[(Z)-[2-[(2-cyanophenyl)methoxy]naphthalen-1-yl]methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 21376301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).