N-[(Z)-[5-(4-acetylphenyl)furan-2-yl]methylideneamino]-5,7-dibromo-1-benzofuran-2-carboxamide

C22H14Br2N2O4 — CID 21376056

About N-[(Z)-[5-(4-acetylphenyl)furan-2-yl]methylideneamino]-5,7-dibromo-1-benzofuran-2-carboxamide

N-[(Z)-[5-(4-acetylphenyl)furan-2-yl]methylideneamino]-5,7-dibromo-1-benzofuran-2-carboxamide (PubChem CID 21376056) has the molecular formula C22H14Br2N2O4 and a molecular weight of 530.17 g/mol. Its IUPAC name is N-[(Z)-[5-(4-acetylphenyl)furan-2-yl]methylideneamino]-5,7-dibromo-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[(Z)-[5-(4-acetylphenyl)furan-2-yl]methylideneamino]-5,7-dibromo-1-benzofuran-2-carboxamide
• PubChem CID: 21376056
• Molecular Formula: C22H14Br2N2O4
• Molecular Weight: 530.17 g/mol
• Exact Mass: 527.93
• IUPAC Name: N-[(Z)-[5-(4-acetylphenyl)furan-2-yl]methylideneamino]-5,7-dibromo-1-benzofuran-2-carboxamide
• SMILES: CC(=O)c1ccc(-c2ccc(/C=N\NC(=O)c3cc4cc(Br)cc(Br)c4o3)o2)cc1
• InChI: InChI=1S/C22H14Br2N2O4/c1-12(27)13-2-4-14(5-3-13)19-7-6-17(29-19)11-25-26-22(28)20-9-15-8-16(23)10-18(24)21(15)30-20/h2-11H,1H3,(H,26,28)/b25-11-
• InChIKey: AMNWKTHSLYNDQT-GATIEOLUSA-N
• XLogP: 6.18
• TPSA: 84.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.17
LogP ≤ 5	6.18
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 N-[(Z)-[5-(4-acetylphenyl)furan-2-yl]methylideneamino]-5,7-dibromo-1-benzofuran-2-carboxamide?

The IUPAC name of N-[(Z)-[5-(4-acetylphenyl)furan-2-yl]methylideneamino]-5,7-dibromo-1-benzofuran-2-carboxamide (CID 21376056) is N-[(Z)-[5-(4-acetylphenyl)furan-2-yl]methylideneamino]-5,7-dibromo-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[(Z)-[5-(4-acetylphenyl)furan-2-yl]methylideneamino]-5,7-dibromo-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[(Z)-[5-(4-acetylphenyl)furan-2-yl]methylideneamino]-5,7-dibromo-1-benzofuran-2-carboxamide is CC(=O)c1ccc(-c2ccc(/C=N\NC(=O)c3cc4cc(Br)cc(Br)c4o3)o2)cc1.

What is the InChIKey of N-[(Z)-[5-(4-acetylphenyl)furan-2-yl]methylideneamino]-5,7-dibromo-1-benzofuran-2-carboxamide?

The InChIKey is AMNWKTHSLYNDQT-GATIEOLUSA-N. The full InChI is InChI=1S/C22H14Br2N2O4/c1-12(27)13-2-4-14(5-3-13)19-7-6-17(29-19)11-25-26-22(28)20-9-15-8-16(23)10-18(24)21(15)30-20/h2-11H,1H3,(H,26,28)/b25-11-.

What are the key properties of N-[(Z)-[5-(4-acetylphenyl)furan-2-yl]methylideneamino]-5,7-dibromo-1-benzofuran-2-carboxamide?

N-[(Z)-[5-(4-acetylphenyl)furan-2-yl]methylideneamino]-5,7-dibromo-1-benzofuran-2-carboxamide has a molecular weight of 530.17 g/mol, XLogP of 6.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[5-(4-acetylphenyl)furan-2-yl]methylideneamino]-5,7-dibromo-1-benzofuran-2-carboxamide is sourced from PubChem (CID 21376056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).