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

C28H21BrN4O6 — CID 126282159

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

2-(5-bromo-1-benzofuran-2-yl)-3-[(3-ethoxy-5-nitro-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one (PubChem CID 126282159) has the molecular formula C28H21BrN4O6 and a molecular weight of 589.40 g/mol. Its IUPAC name is 2-(5-bromo-1-benzofuran-2-yl)-3-[(3-ethoxy-5-nitro-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[(3-ethoxy-5-nitro-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
• PubChem CID: 126282159
• Molecular Formula: C28H21BrN4O6
• Molecular Weight: 589.40 g/mol
• Exact Mass: 588.06
• IUPAC Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[(3-ethoxy-5-nitro-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
• SMILES: C=CCOc1c(OCC)cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-]
• InChI: InChI=1S/C28H21BrN4O6/c1-3-11-38-26-22(33(35)36)12-17(13-24(26)37-4-2)16-30-32-27(31-21-8-6-5-7-20(21)28(32)34)25-15-18-14-19(29)9-10-23(18)39-25/h3,5-10,12-16H,1,4,11H2,2H3
• InChIKey: NSQYJTOYJJLQPD-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 121.99 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.40
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[(3-ethoxy-5-nitro-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one (CID 126282159) is 2-(5-bromo-1-benzofuran-2-yl)-3-[(3-ethoxy-5-nitro-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(5-bromo-1-benzofuran-2-yl)-3-[(3-ethoxy-5-nitro-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one is C=CCOc1c(OCC)cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-].

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

The InChIKey is NSQYJTOYJJLQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21BrN4O6/c1-3-11-38-26-22(33(35)36)12-17(13-24(26)37-4-2)16-30-32-27(31-21-8-6-5-7-20(21)28(32)34)25-15-18-14-19(29)9-10-23(18)39-25/h3,5-10,12-16H,1,4,11H2,2H3.

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

2-(5-bromo-1-benzofuran-2-yl)-3-[(3-ethoxy-5-nitro-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one has a molecular weight of 589.40 g/mol, XLogP of 6.33, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-bromo-1-benzofuran-2-yl)-3-[(3-ethoxy-5-nitro-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126282159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).