3-[(3-bromo-5-chloro-4-prop-2-enoxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one

C26H16BrCl2N3O3 — CID 126307914

About 3-[(3-bromo-5-chloro-4-prop-2-enoxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one

3-[(3-bromo-5-chloro-4-prop-2-enoxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one (PubChem CID 126307914) has the molecular formula C26H16BrCl2N3O3 and a molecular weight of 569.24 g/mol. Its IUPAC name is 3-[(3-bromo-5-chloro-4-prop-2-enoxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[(3-bromo-5-chloro-4-prop-2-enoxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
• PubChem CID: 126307914
• Molecular Formula: C26H16BrCl2N3O3
• Molecular Weight: 569.24 g/mol
• Exact Mass: 566.98
• IUPAC Name: 3-[(3-bromo-5-chloro-4-prop-2-enoxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
• SMILES: C=CCOc1c(Cl)cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1Br
• InChI: InChI=1S/C26H16BrCl2N3O3/c1-2-9-34-24-19(27)10-15(11-20(24)29)14-30-32-25(31-21-6-4-3-5-18(21)26(32)33)23-13-16-12-17(28)7-8-22(16)35-23/h2-8,10-14H,1,9H2
• InChIKey: GDMQPYDSTBUBFI-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 69.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.24
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[(3-bromo-5-chloro-4-prop-2-enoxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one (CID 126307914) is 3-[(3-bromo-5-chloro-4-prop-2-enoxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one.

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

The canonical SMILES for 3-[(3-bromo-5-chloro-4-prop-2-enoxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one is C=CCOc1c(Cl)cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1Br.

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

The InChIKey is GDMQPYDSTBUBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16BrCl2N3O3/c1-2-9-34-24-19(27)10-15(11-20(24)29)14-30-32-25(31-21-6-4-3-5-18(21)26(32)33)23-13-16-12-17(28)7-8-22(16)35-23/h2-8,10-14H,1,9H2.

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

3-[(3-bromo-5-chloro-4-prop-2-enoxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one has a molecular weight of 569.24 g/mol, XLogP of 7.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-bromo-5-chloro-4-prop-2-enoxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one is sourced from PubChem (CID 126307914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).