(2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoic acid

C24H24IN3O4 — CID 126285694

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

(2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoic acid (PubChem CID 126285694) has the molecular formula C24H24IN3O4 and a molecular weight of 545.38 g/mol. Its IUPAC name is (2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoic acid
• PubChem CID: 126285694
• Molecular Formula: C24H24IN3O4
• Molecular Weight: 545.38 g/mol
• Exact Mass: 545.08
• IUPAC Name: (2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoic acid
• SMILES: C[C@H](Oc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1I)C(=O)O
• InChI: InChI=1S/C24H24IN3O4/c1-15(24(30)31)32-21-12-11-16(13-19(21)25)14-26-28-22(17-7-3-2-4-8-17)27-20-10-6-5-9-18(20)23(28)29/h5-6,9-15,17H,2-4,7-8H2,1H3,(H,30,31)/t15-/m0/s1
• InChIKey: HIJBZABBGRACLK-HNNXBMFYSA-N
• XLogP: 4.78
• TPSA: 93.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.38
LogP ≤ 5	4.78
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 (2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoic acid?

The IUPAC name of (2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoic acid (CID 126285694) is (2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoic acid.

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

The canonical SMILES for (2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoic acid is C[C@H](Oc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1I)C(=O)O.

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

The InChIKey is HIJBZABBGRACLK-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H24IN3O4/c1-15(24(30)31)32-21-12-11-16(13-19(21)25)14-26-28-22(17-7-3-2-4-8-17)27-20-10-6-5-9-18(20)23(28)29/h5-6,9-15,17H,2-4,7-8H2,1H3,(H,30,31)/t15-/m0/s1.

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

(2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoic acid has a molecular weight of 545.38 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoic acid is sourced from PubChem (CID 126285694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).