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

C28H21Br2N3O4 — CID 126302353

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

2-(5-bromo-1-benzofuran-2-yl)-3-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one (PubChem CID 126302353) has the molecular formula C28H21Br2N3O4 and a molecular weight of 623.30 g/mol. Its IUPAC name is 2-(5-bromo-1-benzofuran-2-yl)-3-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
• PubChem CID: 126302353
• Molecular Formula: C28H21Br2N3O4
• Molecular Weight: 623.30 g/mol
• Exact Mass: 620.99
• IUPAC Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
• SMILES: C=CCOc1cc(Br)c(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1OCC
• InChI: InChI=1S/C28H21Br2N3O4/c1-3-11-36-25-15-21(30)18(14-24(25)35-4-2)16-31-33-27(32-22-8-6-5-7-20(22)28(33)34)26-13-17-12-19(29)9-10-23(17)37-26/h3,5-10,12-16H,1,4,11H2,2H3
• InChIKey: HLLSRVGFXKZJBO-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 78.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.30
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one (CID 126302353) is 2-(5-bromo-1-benzofuran-2-yl)-3-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(5-bromo-1-benzofuran-2-yl)-3-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one is C=CCOc1cc(Br)c(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1OCC.

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

The InChIKey is HLLSRVGFXKZJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21Br2N3O4/c1-3-11-36-25-15-21(30)18(14-24(25)35-4-2)16-31-33-27(32-22-8-6-5-7-20(22)28(33)34)26-13-17-12-19(29)9-10-23(17)37-26/h3,5-10,12-16H,1,4,11H2,2H3.

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

2-(5-bromo-1-benzofuran-2-yl)-3-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one has a molecular weight of 623.30 g/mol, XLogP of 7.18, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-bromo-1-benzofuran-2-yl)-3-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126302353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).