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

C35H22ClFN4O4 — CID 126303481

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

2-[1-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxy-N-(2-fluorophenyl)acetamide (PubChem CID 126303481) has the molecular formula C35H22ClFN4O4 and a molecular weight of 617.04 g/mol. Its IUPAC name is 2-[1-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxy-N-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[1-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxy-N-(2-fluorophenyl)acetamide
• PubChem CID: 126303481
• Molecular Formula: C35H22ClFN4O4
• Molecular Weight: 617.04 g/mol
• Exact Mass: 616.13
• IUPAC Name: 2-[1-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxy-N-(2-fluorophenyl)acetamide
• SMILES: O=C(COc1ccc2ccccc2c1C=Nn1c(-c2cc3cc(Cl)ccc3o2)nc2ccccc2c1=O)Nc1ccccc1F
• InChI: InChI=1S/C35H22ClFN4O4/c36-23-14-16-30-22(17-23)18-32(45-30)34-40-28-11-5-3-9-25(28)35(43)41(34)38-19-26-24-8-2-1-7-21(24)13-15-31(26)44-20-33(42)39-29-12-6-4-10-27(29)37/h1-19H,20H2,(H,39,42)
• InChIKey: KSEABNPJRYHBQS-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 98.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.04
LogP ≤ 5	7.66
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-[1-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxy-N-(2-fluorophenyl)acetamide?

The IUPAC name of 2-[1-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxy-N-(2-fluorophenyl)acetamide (CID 126303481) is 2-[1-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxy-N-(2-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[1-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxy-N-(2-fluorophenyl)acetamide is O=C(COc1ccc2ccccc2c1C=Nn1c(-c2cc3cc(Cl)ccc3o2)nc2ccccc2c1=O)Nc1ccccc1F.

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

The InChIKey is KSEABNPJRYHBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22ClFN4O4/c36-23-14-16-30-22(17-23)18-32(45-30)34-40-28-11-5-3-9-25(28)35(43)41(34)38-19-26-24-8-2-1-7-21(24)13-15-31(26)44-20-33(42)39-29-12-6-4-10-27(29)37/h1-19H,20H2,(H,39,42).

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

2-[1-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxy-N-(2-fluorophenyl)acetamide has a molecular weight of 617.04 g/mol, XLogP of 7.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxy-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 126303481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).