3-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chlorophenoxy]methyl]benzoic acid

C31H20ClN3O5 — CID 126307091

About 3-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chlorophenoxy]methyl]benzoic acid

3-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chlorophenoxy]methyl]benzoic acid (PubChem CID 126307091) has the molecular formula C31H20ClN3O5 and a molecular weight of 549.97 g/mol. Its IUPAC name is 3-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chlorophenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chlorophenoxy]methyl]benzoic acid
• PubChem CID: 126307091
• Molecular Formula: C31H20ClN3O5
• Molecular Weight: 549.97 g/mol
• Exact Mass: 549.11
• IUPAC Name: 3-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chlorophenoxy]methyl]benzoic acid
• SMILES: O=C(O)c1cccc(COc2ccc(C=Nn3c(-c4cc5ccccc5o4)nc4ccccc4c3=O)cc2Cl)c1
• InChI: InChI=1S/C31H20ClN3O5/c32-24-15-19(12-13-27(24)39-18-20-6-5-8-22(14-20)31(37)38)17-33-35-29(28-16-21-7-1-4-11-26(21)40-28)34-25-10-3-2-9-23(25)30(35)36/h1-17H,18H2,(H,37,38)
• InChIKey: YXRQPBHCIGILOT-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 106.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.97
LogP ≤ 5	6.62
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 3-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chlorophenoxy]methyl]benzoic acid?

The IUPAC name of 3-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chlorophenoxy]methyl]benzoic acid (CID 126307091) is 3-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chlorophenoxy]methyl]benzoic acid.

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

The canonical SMILES for 3-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chlorophenoxy]methyl]benzoic acid is O=C(O)c1cccc(COc2ccc(C=Nn3c(-c4cc5ccccc5o4)nc4ccccc4c3=O)cc2Cl)c1.

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

The InChIKey is YXRQPBHCIGILOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20ClN3O5/c32-24-15-19(12-13-27(24)39-18-20-6-5-8-22(14-20)31(37)38)17-33-35-29(28-16-21-7-1-4-11-26(21)40-28)34-25-10-3-2-9-23(25)30(35)36/h1-17H,18H2,(H,37,38).

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

3-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chlorophenoxy]methyl]benzoic acid has a molecular weight of 549.97 g/mol, XLogP of 6.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chlorophenoxy]methyl]benzoic acid is sourced from PubChem (CID 126307091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).