2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]acetic acid

C25H15ClIN3O5 — CID 126302899

About 2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]acetic acid

2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]acetic acid (PubChem CID 126302899) has the molecular formula C25H15ClIN3O5 and a molecular weight of 599.77 g/mol. Its IUPAC name is 2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]acetic acid
• PubChem CID: 126302899
• Molecular Formula: C25H15ClIN3O5
• Molecular Weight: 599.77 g/mol
• Exact Mass: 598.97
• IUPAC Name: 2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]acetic acid
• SMILES: O=C(O)COc1ccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1I
• InChI: InChI=1S/C25H15ClIN3O5/c26-16-6-8-20-15(10-16)11-22(35-20)24-29-19-4-2-1-3-17(19)25(33)30(24)28-12-14-5-7-21(18(27)9-14)34-13-23(31)32/h1-12H,13H2,(H,31,32)
• InChIKey: IWBOYZVTDXACRA-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 106.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.77
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]acetic acid?

The IUPAC name of 2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]acetic acid (CID 126302899) is 2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]acetic acid.

What is the SMILES notation for 2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]acetic acid?

The canonical SMILES for 2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]acetic acid is O=C(O)COc1ccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1I.

What is the InChIKey of 2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]acetic acid?

The InChIKey is IWBOYZVTDXACRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15ClIN3O5/c26-16-6-8-20-15(10-16)11-22(35-20)24-29-19-4-2-1-3-17(19)25(33)30(24)28-12-14-5-7-21(18(27)9-14)34-13-23(31)32/h1-12H,13H2,(H,31,32).

What are the key properties of 2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]acetic acid?

2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]acetic acid has a molecular weight of 599.77 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]acetic acid is sourced from PubChem (CID 126302899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).