2-[2-ethoxy-6-iodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetic acid

C25H20IN3O5 — CID 126406766

About 2-[2-ethoxy-6-iodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetic acid

2-[2-ethoxy-6-iodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetic acid (PubChem CID 126406766) has the molecular formula C25H20IN3O5 and a molecular weight of 569.36 g/mol. Its IUPAC name is 2-[2-ethoxy-6-iodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-ethoxy-6-iodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetic acid
• PubChem CID: 126406766
• Molecular Formula: C25H20IN3O5
• Molecular Weight: 569.36 g/mol
• Exact Mass: 569.04
• IUPAC Name: 2-[2-ethoxy-6-iodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetic acid
• SMILES: CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(I)c1OCC(=O)O
• InChI: InChI=1S/C25H20IN3O5/c1-2-33-21-13-16(12-19(26)23(21)34-15-22(30)31)14-27-29-24(17-8-4-3-5-9-17)28-20-11-7-6-10-18(20)25(29)32/h3-14H,2,15H2,1H3,(H,30,31)
• InChIKey: GWTMQEWQAXIMCT-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 103.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.36
LogP ≤ 5	4.41
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-[2-ethoxy-6-iodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetic acid?

The IUPAC name of 2-[2-ethoxy-6-iodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetic acid (CID 126406766) is 2-[2-ethoxy-6-iodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[2-ethoxy-6-iodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetic acid?

The canonical SMILES for 2-[2-ethoxy-6-iodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetic acid is CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(I)c1OCC(=O)O.

What is the InChIKey of 2-[2-ethoxy-6-iodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetic acid?

The InChIKey is GWTMQEWQAXIMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20IN3O5/c1-2-33-21-13-16(12-19(26)23(21)34-15-22(30)31)14-27-29-24(17-8-4-3-5-9-17)28-20-11-7-6-10-18(20)25(29)32/h3-14H,2,15H2,1H3,(H,30,31).

What are the key properties of 2-[2-ethoxy-6-iodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetic acid?

2-[2-ethoxy-6-iodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetic acid has a molecular weight of 569.36 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-ethoxy-6-iodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetic acid is sourced from PubChem (CID 126406766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).