2-(1-benzofuran-2-yl)-3-[[2,3-dibromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one

C31H20Br2FN3O4 — CID 126307812

About 2-(1-benzofuran-2-yl)-3-[[2,3-dibromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one

2-(1-benzofuran-2-yl)-3-[[2,3-dibromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one (PubChem CID 126307812) has the molecular formula C31H20Br2FN3O4 and a molecular weight of 677.32 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-3-[[2,3-dibromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(1-benzofuran-2-yl)-3-[[2,3-dibromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126307812
• Molecular Formula: C31H20Br2FN3O4
• Molecular Weight: 677.32 g/mol
• Exact Mass: 674.98
• IUPAC Name: 2-(1-benzofuran-2-yl)-3-[[2,3-dibromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one
• SMILES: COc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c(Br)c(Br)c1OCc1cccc(F)c1
• InChI: InChI=1S/C31H20Br2FN3O4/c1-39-25-15-20(27(32)28(33)29(25)40-17-18-7-6-9-21(34)13-18)16-35-37-30(26-14-19-8-2-5-12-24(19)41-26)36-23-11-4-3-10-22(23)31(37)38/h2-16H,17H2,1H3
• InChIKey: BPILEZRVMUHYMX-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 78.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.32
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-yl)-3-[[2,3-dibromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(1-benzofuran-2-yl)-3-[[2,3-dibromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one (CID 126307812) is 2-(1-benzofuran-2-yl)-3-[[2,3-dibromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one.

What is the SMILES notation for 2-(1-benzofuran-2-yl)-3-[[2,3-dibromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one?

The canonical SMILES for 2-(1-benzofuran-2-yl)-3-[[2,3-dibromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one is COc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c(Br)c(Br)c1OCc1cccc(F)c1.

What is the InChIKey of 2-(1-benzofuran-2-yl)-3-[[2,3-dibromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one?

The InChIKey is BPILEZRVMUHYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20Br2FN3O4/c1-39-25-15-20(27(32)28(33)29(25)40-17-18-7-6-9-21(34)13-18)16-35-37-30(26-14-19-8-2-5-12-24(19)41-26)36-23-11-4-3-10-22(23)31(37)38/h2-16H,17H2,1H3.

What are the key properties of 2-(1-benzofuran-2-yl)-3-[[2,3-dibromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one?

2-(1-benzofuran-2-yl)-3-[[2,3-dibromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one has a molecular weight of 677.32 g/mol, XLogP of 7.94, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzofuran-2-yl)-3-[[2,3-dibromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126307812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).