(2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoic acid

C24H23BrIN3O4 — CID 126315810

About (2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoic acid

(2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoic acid (PubChem CID 126315810) has the molecular formula C24H23BrIN3O4 and a molecular weight of 624.27 g/mol. Its IUPAC name is (2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoic acid
• PubChem CID: 126315810
• Molecular Formula: C24H23BrIN3O4
• Molecular Weight: 624.27 g/mol
• Exact Mass: 622.99
• IUPAC Name: (2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoic acid
• SMILES: C[C@@H](Oc1ccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1I)C(=O)O
• InChI: InChI=1S/C24H23BrIN3O4/c1-14(24(31)32)33-21-10-7-15(11-19(21)26)13-27-29-22(16-5-3-2-4-6-16)28-20-9-8-17(25)12-18(20)23(29)30/h7-14,16H,2-6H2,1H3,(H,31,32)/t14-/m1/s1
• InChIKey: KMFPUMPYOPJHEX-CQSZACIVSA-N
• XLogP: 5.55
• TPSA: 93.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.27
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoic acid?

The IUPAC name of (2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoic acid (CID 126315810) is (2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoic acid.

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

The canonical SMILES for (2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoic acid is C[C@@H](Oc1ccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1I)C(=O)O.

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

The InChIKey is KMFPUMPYOPJHEX-CQSZACIVSA-N. The full InChI is InChI=1S/C24H23BrIN3O4/c1-14(24(31)32)33-21-10-7-15(11-19(21)26)13-27-29-22(16-5-3-2-4-6-16)28-20-9-8-17(25)12-18(20)23(29)30/h7-14,16H,2-6H2,1H3,(H,31,32)/t14-/m1/s1.

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

(2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoic acid has a molecular weight of 624.27 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoic acid is sourced from PubChem (CID 126315810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).