(2R)-2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]propanoic acid

C23H23BrIN3O5 — CID 126322747

About (2R)-2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]propanoic acid

(2R)-2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]propanoic acid (PubChem CID 126322747) has the molecular formula C23H23BrIN3O5 and a molecular weight of 628.26 g/mol. Its IUPAC name is (2R)-2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]propanoic acid
• PubChem CID: 126322747
• Molecular Formula: C23H23BrIN3O5
• Molecular Weight: 628.26 g/mol
• Exact Mass: 626.99
• IUPAC Name: (2R)-2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]propanoic acid
• SMILES: CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(O[C@H](C)C(=O)O)c(OC)c1
• InChI: InChI=1S/C23H23BrIN3O5/c1-4-5-6-20-27-18-8-7-15(24)11-16(18)22(29)28(20)26-12-14-9-17(25)21(19(10-14)32-3)33-13(2)23(30)31/h7-13H,4-6H2,1-3H3,(H,30,31)/t13-/m1/s1
• InChIKey: ZQOJQLFKOZMCBD-CYBMUJFWSA-N
• XLogP: 4.85
• TPSA: 103.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.26
LogP ≤ 5	4.85
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 (2R)-2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]propanoic acid?

The IUPAC name of (2R)-2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]propanoic acid (CID 126322747) is (2R)-2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]propanoic acid.

What is the SMILES notation for (2R)-2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]propanoic acid?

The canonical SMILES for (2R)-2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]propanoic acid is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(O[C@H](C)C(=O)O)c(OC)c1.

What is the InChIKey of (2R)-2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]propanoic acid?

The InChIKey is ZQOJQLFKOZMCBD-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H23BrIN3O5/c1-4-5-6-20-27-18-8-7-15(24)11-16(18)22(29)28(20)26-12-14-9-17(25)21(19(10-14)32-3)33-13(2)23(30)31/h7-13H,4-6H2,1-3H3,(H,30,31)/t13-/m1/s1.

What are the key properties of (2R)-2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]propanoic acid?

(2R)-2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]propanoic acid has a molecular weight of 628.26 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]propanoic acid is sourced from PubChem (CID 126322747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).