3-[4-[4-[4-(2-carboxyethenyl)phenyl]-2-(3-fluorophenyl)-1H-imidazol-5-yl]phenyl]prop-2-enoic acid

C27H19FN2O4 — CID 85051052

About 3-[4-[4-[4-(2-carboxyethenyl)phenyl]-2-(3-fluorophenyl)-1H-imidazol-5-yl]phenyl]prop-2-enoic acid

3-[4-[4-[4-(2-carboxyethenyl)phenyl]-2-(3-fluorophenyl)-1H-imidazol-5-yl]phenyl]prop-2-enoic acid (PubChem CID 85051052) has the molecular formula C27H19FN2O4 and a molecular weight of 454.46 g/mol. Its IUPAC name is 3-[4-[4-[4-(2-carboxyethenyl)phenyl]-2-(3-fluorophenyl)-1H-imidazol-5-yl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[4-[4-[4-(2-carboxyethenyl)phenyl]-2-(3-fluorophenyl)-1H-imidazol-5-yl]phenyl]prop-2-enoic acid
• PubChem CID: 85051052
• Molecular Formula: C27H19FN2O4
• Molecular Weight: 454.46 g/mol
• Exact Mass: 454.13
• IUPAC Name: 3-[4-[4-[4-(2-carboxyethenyl)phenyl]-2-(3-fluorophenyl)-1H-imidazol-5-yl]phenyl]prop-2-enoic acid
• SMILES: O=C(O)C=Cc1ccc(-c2nc(-c3cccc(F)c3)[nH]c2-c2ccc(C=CC(=O)O)cc2)cc1
• InChI: InChI=1S/C27H19FN2O4/c28-22-3-1-2-21(16-22)27-29-25(19-10-4-17(5-11-19)8-14-23(31)32)26(30-27)20-12-6-18(7-13-20)9-15-24(33)34/h1-16H,(H,29,30)(H,31,32)(H,33,34)
• InChIKey: UHEFUSYLTVLHHL-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 103.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.46
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[4-(2-carboxyethenyl)phenyl]-2-(3-fluorophenyl)-1H-imidazol-5-yl]phenyl]prop-2-enoic acid?

The IUPAC name of 3-[4-[4-[4-(2-carboxyethenyl)phenyl]-2-(3-fluorophenyl)-1H-imidazol-5-yl]phenyl]prop-2-enoic acid (CID 85051052) is 3-[4-[4-[4-(2-carboxyethenyl)phenyl]-2-(3-fluorophenyl)-1H-imidazol-5-yl]phenyl]prop-2-enoic acid.

What is the SMILES notation for 3-[4-[4-[4-(2-carboxyethenyl)phenyl]-2-(3-fluorophenyl)-1H-imidazol-5-yl]phenyl]prop-2-enoic acid?

The canonical SMILES for 3-[4-[4-[4-(2-carboxyethenyl)phenyl]-2-(3-fluorophenyl)-1H-imidazol-5-yl]phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(-c2nc(-c3cccc(F)c3)[nH]c2-c2ccc(C=CC(=O)O)cc2)cc1.

What is the InChIKey of 3-[4-[4-[4-(2-carboxyethenyl)phenyl]-2-(3-fluorophenyl)-1H-imidazol-5-yl]phenyl]prop-2-enoic acid?

The InChIKey is UHEFUSYLTVLHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19FN2O4/c28-22-3-1-2-21(16-22)27-29-25(19-10-4-17(5-11-19)8-14-23(31)32)26(30-27)20-12-6-18(7-13-20)9-15-24(33)34/h1-16H,(H,29,30)(H,31,32)(H,33,34).

What are the key properties of 3-[4-[4-[4-(2-carboxyethenyl)phenyl]-2-(3-fluorophenyl)-1H-imidazol-5-yl]phenyl]prop-2-enoic acid?

3-[4-[4-[4-(2-carboxyethenyl)phenyl]-2-(3-fluorophenyl)-1H-imidazol-5-yl]phenyl]prop-2-enoic acid has a molecular weight of 454.46 g/mol, XLogP of 5.75, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[4-(2-carboxyethenyl)phenyl]-2-(3-fluorophenyl)-1H-imidazol-5-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 85051052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).