(2R)-2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]propanoic acid

C22H21BrIN3O5 — CID 126280655

About (2R)-2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]propanoic acid

(2R)-2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]propanoic acid (PubChem CID 126280655) has the molecular formula C22H21BrIN3O5 and a molecular weight of 614.23 g/mol. Its IUPAC name is (2R)-2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]propanoic acid
• PubChem CID: 126280655
• Molecular Formula: C22H21BrIN3O5
• Molecular Weight: 614.23 g/mol
• Exact Mass: 612.97
• IUPAC Name: (2R)-2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]propanoic acid
• SMILES: COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(I)c1O[C@H](C)C(=O)O
• InChI: InChI=1S/C22H21BrIN3O5/c1-11(2)20-26-17-6-5-14(23)9-15(17)21(28)27(20)25-10-13-7-16(24)19(18(8-13)31-4)32-12(3)22(29)30/h5-12H,1-4H3,(H,29,30)/t12-/m1/s1
• InChIKey: DPOHOXYPLXPRNS-GFCCVEGCSA-N
• XLogP: 4.63
• TPSA: 103.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.23
LogP ≤ 5	4.63
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-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]propanoic acid?

The IUPAC name of (2R)-2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]propanoic acid (CID 126280655) is (2R)-2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]propanoic acid.

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

The canonical SMILES for (2R)-2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]propanoic acid is COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(I)c1O[C@H](C)C(=O)O.

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

The InChIKey is DPOHOXYPLXPRNS-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H21BrIN3O5/c1-11(2)20-26-17-6-5-14(23)9-15(17)21(28)27(20)25-10-13-7-16(24)19(18(8-13)31-4)32-12(3)22(29)30/h5-12H,1-4H3,(H,29,30)/t12-/m1/s1.

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

(2R)-2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]propanoic acid has a molecular weight of 614.23 g/mol, XLogP of 4.63, 7 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-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]propanoic acid is sourced from PubChem (CID 126280655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).