2-[4-bromo-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide

C31H19BrClFN4O4 — CID 126288214

About 2-[4-bromo-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide

2-[4-bromo-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide (PubChem CID 126288214) has the molecular formula C31H19BrClFN4O4 and a molecular weight of 645.87 g/mol. Its IUPAC name is 2-[4-bromo-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-bromo-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide
• PubChem CID: 126288214
• Molecular Formula: C31H19BrClFN4O4
• Molecular Weight: 645.87 g/mol
• Exact Mass: 644.03
• IUPAC Name: 2-[4-bromo-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide
• SMILES: O=C(COc1ccc(Br)cc1C=Nn1c(-c2cc3cc(Cl)ccc3o2)nc2ccccc2c1=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C31H19BrClFN4O4/c32-20-5-11-26(41-17-29(39)36-23-9-7-22(34)8-10-23)19(13-20)16-35-38-30(37-25-4-2-1-3-24(25)31(38)40)28-15-18-14-21(33)6-12-27(18)42-28/h1-16H,17H2,(H,36,39)
• InChIKey: NUNPWZSBLWXAIC-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 98.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.87
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	1
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-[4-bromo-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[4-bromo-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide (CID 126288214) is 2-[4-bromo-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide.

What is the SMILES notation for 2-[4-bromo-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide?

The canonical SMILES for 2-[4-bromo-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide is O=C(COc1ccc(Br)cc1C=Nn1c(-c2cc3cc(Cl)ccc3o2)nc2ccccc2c1=O)Nc1ccc(F)cc1.

What is the InChIKey of 2-[4-bromo-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide?

The InChIKey is NUNPWZSBLWXAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19BrClFN4O4/c32-20-5-11-26(41-17-29(39)36-23-9-7-22(34)8-10-23)19(13-20)16-35-38-30(37-25-4-2-1-3-24(25)31(38)40)28-15-18-14-21(33)6-12-27(18)42-28/h1-16H,17H2,(H,36,39).

What are the key properties of 2-[4-bromo-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide?

2-[4-bromo-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide has a molecular weight of 645.87 g/mol, XLogP of 7.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-bromo-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126288214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).