3-[(4-bromo-5-iodofuran-2-yl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one

C22H13BrIN3O4 — CID 126300887

About 3-[(4-bromo-5-iodofuran-2-yl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one

3-[(4-bromo-5-iodofuran-2-yl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (PubChem CID 126300887) has the molecular formula C22H13BrIN3O4 and a molecular weight of 590.17 g/mol. Its IUPAC name is 3-[(4-bromo-5-iodofuran-2-yl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[(4-bromo-5-iodofuran-2-yl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
• PubChem CID: 126300887
• Molecular Formula: C22H13BrIN3O4
• Molecular Weight: 590.17 g/mol
• Exact Mass: 588.91
• IUPAC Name: 3-[(4-bromo-5-iodofuran-2-yl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
• SMILES: COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(Br)c(I)o3)cc12
• InChI: InChI=1S/C22H13BrIN3O4/c1-29-17-7-4-8-18-14(17)10-19(31-18)21-26-16-6-3-2-5-13(16)22(28)27(21)25-11-12-9-15(23)20(24)30-12/h2-11H,1H3
• InChIKey: PAAMIJOPAQXNQZ-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 82.76 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.17
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-5-iodofuran-2-yl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?

The IUPAC name of 3-[(4-bromo-5-iodofuran-2-yl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (CID 126300887) is 3-[(4-bromo-5-iodofuran-2-yl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.

What is the SMILES notation for 3-[(4-bromo-5-iodofuran-2-yl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?

The canonical SMILES for 3-[(4-bromo-5-iodofuran-2-yl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one is COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(Br)c(I)o3)cc12.

What is the InChIKey of 3-[(4-bromo-5-iodofuran-2-yl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?

The InChIKey is PAAMIJOPAQXNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13BrIN3O4/c1-29-17-7-4-8-18-14(17)10-19(31-18)21-26-16-6-3-2-5-13(16)22(28)27(21)25-11-12-9-15(23)20(24)30-12/h2-11H,1H3.

What are the key properties of 3-[(4-bromo-5-iodofuran-2-yl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?

3-[(4-bromo-5-iodofuran-2-yl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one has a molecular weight of 590.17 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-bromo-5-iodofuran-2-yl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one is sourced from PubChem (CID 126300887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).