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

C32H22ClFN4O6 — CID 126299116

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

2-(5-chloro-1-benzofuran-2-yl)-3-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]quinazolin-4-one (PubChem CID 126299116) has the molecular formula C32H22ClFN4O6 and a molecular weight of 613.00 g/mol. Its IUPAC name is 2-(5-chloro-1-benzofuran-2-yl)-3-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-chloro-1-benzofuran-2-yl)-3-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126299116
• Molecular Formula: C32H22ClFN4O6
• Molecular Weight: 613.00 g/mol
• Exact Mass: 612.12
• IUPAC Name: 2-(5-chloro-1-benzofuran-2-yl)-3-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]quinazolin-4-one
• SMILES: CCOc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCc1ccccc1F
• InChI: InChI=1S/C32H22ClFN4O6/c1-2-42-28-14-19(13-26(38(40)41)30(28)43-18-20-7-3-5-9-24(20)34)17-35-37-31(36-25-10-6-4-8-23(25)32(37)39)29-16-21-15-22(33)11-12-27(21)44-29/h3-17H,2,18H2,1H3
• InChIKey: IYZCPDZFKBXSHQ-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 121.99 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.00
LogP ≤ 5	7.37
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-chloro-1-benzofuran-2-yl)-3-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(5-chloro-1-benzofuran-2-yl)-3-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]quinazolin-4-one (CID 126299116) is 2-(5-chloro-1-benzofuran-2-yl)-3-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(5-chloro-1-benzofuran-2-yl)-3-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]quinazolin-4-one is CCOc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCc1ccccc1F.

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

The InChIKey is IYZCPDZFKBXSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22ClFN4O6/c1-2-42-28-14-19(13-26(38(40)41)30(28)43-18-20-7-3-5-9-24(20)34)17-35-37-31(36-25-10-6-4-8-23(25)32(37)39)29-16-21-15-22(33)11-12-27(21)44-29/h3-17H,2,18H2,1H3.

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

2-(5-chloro-1-benzofuran-2-yl)-3-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]quinazolin-4-one has a molecular weight of 613.00 g/mol, XLogP of 7.37, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chloro-1-benzofuran-2-yl)-3-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126299116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).