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

C26H28IN3O5 — CID 126294444

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

(2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-iodophenoxy]propanoic acid (PubChem CID 126294444) has the molecular formula C26H28IN3O5 and a molecular weight of 589.43 g/mol. Its IUPAC name is (2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-iodophenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-iodophenoxy]propanoic acid
• PubChem CID: 126294444
• Molecular Formula: C26H28IN3O5
• Molecular Weight: 589.43 g/mol
• Exact Mass: 589.11
• IUPAC Name: (2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-iodophenoxy]propanoic acid
• SMILES: CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(I)c1O[C@@H](C)C(=O)O
• InChI: InChI=1S/C26H28IN3O5/c1-3-34-22-14-17(13-20(27)23(22)35-16(2)26(32)33)15-28-30-24(18-9-5-4-6-10-18)29-21-12-8-7-11-19(21)25(30)31/h7-8,11-16,18H,3-6,9-10H2,1-2H3,(H,32,33)/t16-/m0/s1
• InChIKey: FSQBVUJOTCDOBY-INIZCTEOSA-N
• XLogP: 5.18
• TPSA: 103.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.43
LogP ≤ 5	5.18
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 (2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-iodophenoxy]propanoic acid?

The IUPAC name of (2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-iodophenoxy]propanoic acid (CID 126294444) is (2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-iodophenoxy]propanoic acid.

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

The canonical SMILES for (2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-iodophenoxy]propanoic acid is CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(I)c1O[C@@H](C)C(=O)O.

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

The InChIKey is FSQBVUJOTCDOBY-INIZCTEOSA-N. The full InChI is InChI=1S/C26H28IN3O5/c1-3-34-22-14-17(13-20(27)23(22)35-16(2)26(32)33)15-28-30-24(18-9-5-4-6-10-18)29-21-12-8-7-11-19(21)25(30)31/h7-8,11-16,18H,3-6,9-10H2,1-2H3,(H,32,33)/t16-/m0/s1.

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

(2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-iodophenoxy]propanoic acid has a molecular weight of 589.43 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-iodophenoxy]propanoic acid is sourced from PubChem (CID 126294444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).