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

C32H23FN4O5 — CID 126295931

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

N-(3-fluorophenyl)-2-[2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide (PubChem CID 126295931) has the molecular formula C32H23FN4O5 and a molecular weight of 562.56 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(3-fluorophenyl)-2-[2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide
• PubChem CID: 126295931
• Molecular Formula: C32H23FN4O5
• Molecular Weight: 562.56 g/mol
• Exact Mass: 562.17
• IUPAC Name: N-(3-fluorophenyl)-2-[2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide
• SMILES: COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccccc3OCC(=O)Nc3cccc(F)c3)cc12
• InChI: InChI=1S/C32H23FN4O5/c1-40-27-14-7-15-28-24(27)17-29(42-28)31-36-25-12-4-3-11-23(25)32(39)37(31)34-18-20-8-2-5-13-26(20)41-19-30(38)35-22-10-6-9-21(33)16-22/h2-18H,19H2,1H3,(H,35,38)
• InChIKey: OXYGKELWLABMJB-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 107.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.56
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-[2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide?

The IUPAC name of N-(3-fluorophenyl)-2-[2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide (CID 126295931) is N-(3-fluorophenyl)-2-[2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide.

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

The canonical SMILES for N-(3-fluorophenyl)-2-[2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide is COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccccc3OCC(=O)Nc3cccc(F)c3)cc12.

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

The InChIKey is OXYGKELWLABMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23FN4O5/c1-40-27-14-7-15-28-24(27)17-29(42-28)31-36-25-12-4-3-11-23(25)32(39)37(31)34-18-20-8-2-5-13-26(20)41-19-30(38)35-22-10-6-9-21(33)16-22/h2-18H,19H2,1H3,(H,35,38).

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

N-(3-fluorophenyl)-2-[2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide has a molecular weight of 562.56 g/mol, XLogP of 5.86, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-fluorophenyl)-2-[2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide is sourced from PubChem (CID 126295931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).