2-(5-bromo-1-benzofuran-2-yl)-3-[[2-bromo-3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one

C32H21Br2ClN4O6 — CID 126292613

About 2-(5-bromo-1-benzofuran-2-yl)-3-[[2-bromo-3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one

2-(5-bromo-1-benzofuran-2-yl)-3-[[2-bromo-3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126292613) has the molecular formula C32H21Br2ClN4O6 and a molecular weight of 752.80 g/mol. Its IUPAC name is 2-(5-bromo-1-benzofuran-2-yl)-3-[[2-bromo-3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[2-bromo-3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126292613
• Molecular Formula: C32H21Br2ClN4O6
• Molecular Weight: 752.80 g/mol
• Exact Mass: 749.95
• IUPAC Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[2-bromo-3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
• SMILES: CCOc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)c(Br)c(Cl)c1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C32H21Br2ClN4O6/c1-2-43-26-15-20(28(34)29(35)30(26)44-17-18-7-10-22(11-8-18)39(41)42)16-36-38-31(37-24-6-4-3-5-23(24)32(38)40)27-14-19-13-21(33)9-12-25(19)45-27/h3-16H,2,17H2,1H3
• InChIKey: YRDMMWDDRCFQNP-UHFFFAOYSA-N
• XLogP: 8.76
• TPSA: 121.99 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.80
LogP ≤ 5	8.76
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-(5-bromo-1-benzofuran-2-yl)-3-[[2-bromo-3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[[2-bromo-3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (CID 126292613) is 2-(5-bromo-1-benzofuran-2-yl)-3-[[2-bromo-3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(5-bromo-1-benzofuran-2-yl)-3-[[2-bromo-3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is CCOc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)c(Br)c(Cl)c1OCc1ccc([N+](=O)[O-])cc1.

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

The InChIKey is YRDMMWDDRCFQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21Br2ClN4O6/c1-2-43-26-15-20(28(34)29(35)30(26)44-17-18-7-10-22(11-8-18)39(41)42)16-36-38-31(37-24-6-4-3-5-23(24)32(38)40)27-14-19-13-21(33)9-12-25(19)45-27/h3-16H,2,17H2,1H3.

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

2-(5-bromo-1-benzofuran-2-yl)-3-[[2-bromo-3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 752.80 g/mol, XLogP of 8.76, 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-[[2-bromo-3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126292613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).