2-[4-[(E)-3-(4-iodophenyl)-3-(6-phenyl-3-pyridinyl)prop-2-enoxy]-2-methylphenoxy]propanoic acid

C30H26INO4 — CID 67145741

About 2-[4-[(E)-3-(4-iodophenyl)-3-(6-phenyl-3-pyridinyl)prop-2-enoxy]-2-methylphenoxy]propanoic acid

2-[4-[(E)-3-(4-iodophenyl)-3-(6-phenyl-3-pyridinyl)prop-2-enoxy]-2-methylphenoxy]propanoic acid (PubChem CID 67145741) has the molecular formula C30H26INO4 and a molecular weight of 591.45 g/mol. Its IUPAC name is 2-[4-[(E)-3-(4-iodophenyl)-3-(6-phenyl-3-pyridinyl)prop-2-enoxy]-2-methylphenoxy]propanoic acid.

Molecular Properties

• Compound Name: 2-[4-[(E)-3-(4-iodophenyl)-3-(6-phenyl-3-pyridinyl)prop-2-enoxy]-2-methylphenoxy]propanoic acid
• PubChem CID: 67145741
• Molecular Formula: C30H26INO4
• Molecular Weight: 591.45 g/mol
• Exact Mass: 591.09
• IUPAC Name: 2-[4-[(E)-3-(4-iodophenyl)-3-(6-phenyl-3-pyridinyl)prop-2-enoxy]-2-methylphenoxy]propanoic acid
• SMILES: Cc1cc(OC/C=C(\c2ccc(I)cc2)c2ccc(-c3ccccc3)nc2)ccc1OC(C)C(=O)O
• InChI: InChI=1S/C30H26INO4/c1-20-18-26(13-15-29(20)36-21(2)30(33)34)35-17-16-27(22-8-11-25(31)12-9-22)24-10-14-28(32-19-24)23-6-4-3-5-7-23/h3-16,18-19,21H,17H2,1-2H3,(H,33,34)/b27-16+
• InChIKey: ADVOHEKVORNXJE-JVWAILMASA-N
• XLogP: 7.02
• TPSA: 68.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.45
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(4-iodophenyl)-3-(6-phenyl-3-pyridinyl)prop-2-enoxy]-2-methylphenoxy]propanoic acid?

The IUPAC name of 2-[4-[(E)-3-(4-iodophenyl)-3-(6-phenyl-3-pyridinyl)prop-2-enoxy]-2-methylphenoxy]propanoic acid (CID 67145741) is 2-[4-[(E)-3-(4-iodophenyl)-3-(6-phenyl-3-pyridinyl)prop-2-enoxy]-2-methylphenoxy]propanoic acid.

What is the SMILES notation for 2-[4-[(E)-3-(4-iodophenyl)-3-(6-phenyl-3-pyridinyl)prop-2-enoxy]-2-methylphenoxy]propanoic acid?

The canonical SMILES for 2-[4-[(E)-3-(4-iodophenyl)-3-(6-phenyl-3-pyridinyl)prop-2-enoxy]-2-methylphenoxy]propanoic acid is Cc1cc(OC/C=C(\c2ccc(I)cc2)c2ccc(-c3ccccc3)nc2)ccc1OC(C)C(=O)O.

What is the InChIKey of 2-[4-[(E)-3-(4-iodophenyl)-3-(6-phenyl-3-pyridinyl)prop-2-enoxy]-2-methylphenoxy]propanoic acid?

The InChIKey is ADVOHEKVORNXJE-JVWAILMASA-N. The full InChI is InChI=1S/C30H26INO4/c1-20-18-26(13-15-29(20)36-21(2)30(33)34)35-17-16-27(22-8-11-25(31)12-9-22)24-10-14-28(32-19-24)23-6-4-3-5-7-23/h3-16,18-19,21H,17H2,1-2H3,(H,33,34)/b27-16+.

What are the key properties of 2-[4-[(E)-3-(4-iodophenyl)-3-(6-phenyl-3-pyridinyl)prop-2-enoxy]-2-methylphenoxy]propanoic acid?

2-[4-[(E)-3-(4-iodophenyl)-3-(6-phenyl-3-pyridinyl)prop-2-enoxy]-2-methylphenoxy]propanoic acid has a molecular weight of 591.45 g/mol, XLogP of 7.02, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-3-(4-iodophenyl)-3-(6-phenyl-3-pyridinyl)prop-2-enoxy]-2-methylphenoxy]propanoic acid is sourced from PubChem (CID 67145741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).