2-(1-benzofuran-2-yl)-3-[[2,3-dibromo-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one

C30H19Br2N5O6 — CID 126313626

About 2-(1-benzofuran-2-yl)-3-[[2,3-dibromo-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one

2-(1-benzofuran-2-yl)-3-[[2,3-dibromo-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126313626) has the molecular formula C30H19Br2N5O6 and a molecular weight of 705.32 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-3-[[2,3-dibromo-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(1-benzofuran-2-yl)-3-[[2,3-dibromo-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126313626
• Molecular Formula: C30H19Br2N5O6
• Molecular Weight: 705.32 g/mol
• Exact Mass: 702.97
• IUPAC Name: 2-(1-benzofuran-2-yl)-3-[[2,3-dibromo-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one
• SMILES: CCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c(Br)c(Br)c1Oc1ccc([N+](=O)[O-])cn1
• InChI: InChI=1S/C30H19Br2N5O6/c1-2-41-23-14-18(26(31)27(32)28(23)43-25-12-11-19(16-33-25)37(39)40)15-34-36-29(24-13-17-7-3-6-10-22(17)42-24)35-21-9-5-4-8-20(21)30(36)38/h3-16H,2H2,1H3
• InChIKey: SNYOQAOZTGFZSO-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 134.88 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.32
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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-(1-benzofuran-2-yl)-3-[[2,3-dibromo-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(1-benzofuran-2-yl)-3-[[2,3-dibromo-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one (CID 126313626) is 2-(1-benzofuran-2-yl)-3-[[2,3-dibromo-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one.

What is the SMILES notation for 2-(1-benzofuran-2-yl)-3-[[2,3-dibromo-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one?

The canonical SMILES for 2-(1-benzofuran-2-yl)-3-[[2,3-dibromo-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one is CCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c(Br)c(Br)c1Oc1ccc([N+](=O)[O-])cn1.

What is the InChIKey of 2-(1-benzofuran-2-yl)-3-[[2,3-dibromo-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one?

The InChIKey is SNYOQAOZTGFZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19Br2N5O6/c1-2-41-23-14-18(26(31)27(32)28(23)43-25-12-11-19(16-33-25)37(39)40)15-34-36-29(24-13-17-7-3-6-10-22(17)42-24)35-21-9-5-4-8-20(21)30(36)38/h3-16H,2H2,1H3.

What are the key properties of 2-(1-benzofuran-2-yl)-3-[[2,3-dibromo-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one?

2-(1-benzofuran-2-yl)-3-[[2,3-dibromo-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 705.32 g/mol, XLogP of 7.71, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzofuran-2-yl)-3-[[2,3-dibromo-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126313626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).