2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]-N-(3-fluorophenyl)acetamide

C31H19ClFN5O6 — CID 126295687

About 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]-N-(3-fluorophenyl)acetamide

2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]-N-(3-fluorophenyl)acetamide (PubChem CID 126295687) has the molecular formula C31H19ClFN5O6 and a molecular weight of 611.97 g/mol. Its IUPAC name is 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]-N-(3-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]-N-(3-fluorophenyl)acetamide
• PubChem CID: 126295687
• Molecular Formula: C31H19ClFN5O6
• Molecular Weight: 611.97 g/mol
• Exact Mass: 611.10
• IUPAC Name: 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]-N-(3-fluorophenyl)acetamide
• SMILES: O=C(COc1c(Cl)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-])Nc1cccc(F)c1
• InChI: InChI=1S/C31H19ClFN5O6/c32-23-12-18(13-25(38(41)42)29(23)43-17-28(39)35-21-8-5-7-20(33)15-21)16-34-37-30(27-14-19-6-1-4-11-26(19)44-27)36-24-10-3-2-9-22(24)31(37)40/h1-16H,17H2,(H,35,39)
• InChIKey: NILFLWARQPOBHE-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 141.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.97
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
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-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]-N-(3-fluorophenyl)acetamide?

The IUPAC name of 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]-N-(3-fluorophenyl)acetamide (CID 126295687) is 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]-N-(3-fluorophenyl)acetamide.

What is the SMILES notation for 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]-N-(3-fluorophenyl)acetamide?

The canonical SMILES for 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]-N-(3-fluorophenyl)acetamide is O=C(COc1c(Cl)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-])Nc1cccc(F)c1.

What is the InChIKey of 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]-N-(3-fluorophenyl)acetamide?

The InChIKey is NILFLWARQPOBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19ClFN5O6/c32-23-12-18(13-25(38(41)42)29(23)43-17-28(39)35-21-8-5-7-20(33)15-21)16-34-37-30(27-14-19-6-1-4-11-26(19)44-27)36-24-10-3-2-9-22(24)31(37)40/h1-16H,17H2,(H,35,39).

What are the key properties of 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]-N-(3-fluorophenyl)acetamide?

2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]-N-(3-fluorophenyl)acetamide has a molecular weight of 611.97 g/mol, XLogP of 6.41, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 126295687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).