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

C31H20Br2N4O6 — CID 126283122

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

2-(1-benzofuran-2-yl)-3-[[2,3-dibromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126283122) has the molecular formula C31H20Br2N4O6 and a molecular weight of 704.33 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-3-[[2,3-dibromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(1-benzofuran-2-yl)-3-[[2,3-dibromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126283122
• Molecular Formula: C31H20Br2N4O6
• Molecular Weight: 704.33 g/mol
• Exact Mass: 701.97
• IUPAC Name: 2-(1-benzofuran-2-yl)-3-[[2,3-dibromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
• SMILES: COc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c(Br)c(Br)c1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C31H20Br2N4O6/c1-41-25-15-20(27(32)28(33)29(25)42-17-18-10-12-21(13-11-18)37(39)40)16-34-36-30(26-14-19-6-2-5-9-24(19)43-26)35-23-8-4-3-7-22(23)31(36)38/h2-16H,17H2,1H3
• InChIKey: YMGWYTGQXXMSPM-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 121.99 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.33
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(1-benzofuran-2-yl)-3-[[2,3-dibromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (CID 126283122) is 2-(1-benzofuran-2-yl)-3-[[2,3-dibromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(1-benzofuran-2-yl)-3-[[2,3-dibromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is COc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c(Br)c(Br)c1OCc1ccc([N+](=O)[O-])cc1.

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

The InChIKey is YMGWYTGQXXMSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20Br2N4O6/c1-41-25-15-20(27(32)28(33)29(25)42-17-18-10-12-21(13-11-18)37(39)40)16-34-36-30(26-14-19-6-2-5-9-24(19)43-26)35-23-8-4-3-7-22(23)31(36)38/h2-16H,17H2,1H3.

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

2-(1-benzofuran-2-yl)-3-[[2,3-dibromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 704.33 g/mol, XLogP of 7.71, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzofuran-2-yl)-3-[[2,3-dibromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126283122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).