2-[1-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxyacetic acid

C29H19N3O5 — CID 126286501

About 2-[1-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxyacetic acid

2-[1-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxyacetic acid (PubChem CID 126286501) has the molecular formula C29H19N3O5 and a molecular weight of 489.49 g/mol. Its IUPAC name is 2-[1-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[1-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxyacetic acid
• PubChem CID: 126286501
• Molecular Formula: C29H19N3O5
• Molecular Weight: 489.49 g/mol
• Exact Mass: 489.13
• IUPAC Name: 2-[1-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxyacetic acid
• SMILES: O=C(O)COc1ccc2ccccc2c1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O
• InChI: InChI=1S/C29H19N3O5/c33-27(34)17-36-25-14-13-18-7-1-3-9-20(18)22(25)16-30-32-28(26-15-19-8-2-6-12-24(19)37-26)31-23-11-5-4-10-21(23)29(32)35/h1-16H,17H2,(H,33,34)
• InChIKey: KZTPGVDUWRQMNV-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 106.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.49
LogP ≤ 5	5.31
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-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxyacetic acid?

The IUPAC name of 2-[1-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxyacetic acid (CID 126286501) is 2-[1-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxyacetic acid.

What is the SMILES notation for 2-[1-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxyacetic acid?

The canonical SMILES for 2-[1-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxyacetic acid is O=C(O)COc1ccc2ccccc2c1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O.

What is the InChIKey of 2-[1-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxyacetic acid?

The InChIKey is KZTPGVDUWRQMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19N3O5/c33-27(34)17-36-25-14-13-18-7-1-3-9-20(18)22(25)16-30-32-28(26-15-19-8-2-6-12-24(19)37-26)31-23-11-5-4-10-21(23)29(32)35/h1-16H,17H2,(H,33,34).

What are the key properties of 2-[1-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxyacetic acid?

2-[1-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxyacetic acid has a molecular weight of 489.49 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxyacetic acid is sourced from PubChem (CID 126286501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).