4-[(E)-[1-(4-fluorophenyl)-5-oxo-2-phenylimidazol-4-ylidene]methyl]benzoic acid

C23H15FN2O3 — CID 30076005

IUPAC4-[(E)-[1-(4-fluorophenyl)-5-oxo-2-phenylimidazol-4-ylidene]methyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C2/N=C(c3ccccc3)N(c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C23H15FN2O3/c24-18-10-12-19(13-11-18)26-21(16-4-2-1-3-5-16)25-20(22(26)27)14-15-6-8-17(9-7-15)23(28)29/h1-14H,(H,28,29)/b20-14+
InChIKeyQYYFKRCAQSFHTH-XSFVSMFZSA-N
MW386.38 g/mol
LogP4.36
Rot. Bonds4

About 4-[(E)-[1-(4-fluorophenyl)-5-oxo-2-phenylimidazol-4-ylidene]methyl]benzoic acid

4-[(E)-[1-(4-fluorophenyl)-5-oxo-2-phenylimidazol-4-ylidene]methyl]benzoic acid (PubChem CID 30076005) has the molecular formula C23H15FN2O3 and a molecular weight of 386.38 g/mol. Its IUPAC name is 4-[(E)-[1-(4-fluorophenyl)-5-oxo-2-phenylimidazol-4-ylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-[1-(4-fluorophenyl)-5-oxo-2-phenylimidazol-4-ylidene]methyl]benzoic acid
PubChem CID30076005
Molecular FormulaC23H15FN2O3
Molecular Weight386.38 g/mol
Exact Mass386.11
IUPAC Name4-[(E)-[1-(4-fluorophenyl)-5-oxo-2-phenylimidazol-4-ylidene]methyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C2/N=C(c3ccccc3)N(c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C23H15FN2O3/c24-18-10-12-19(13-11-18)26-21(16-4-2-1-3-5-16)25-20(22(26)27)14-15-6-8-17(9-7-15)23(28)29/h1-14H,(H,28,29)/b20-14+
InChIKeyQYYFKRCAQSFHTH-XSFVSMFZSA-N
XLogP4.36
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.38
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_G(10)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[1-(4-fluorophenyl)-5-oxo-2-phenylimidazol-4-ylidene]methyl]benzoic acid?
The IUPAC name of 4-[(E)-[1-(4-fluorophenyl)-5-oxo-2-phenylimidazol-4-ylidene]methyl]benzoic acid (CID 30076005) is 4-[(E)-[1-(4-fluorophenyl)-5-oxo-2-phenylimidazol-4-ylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(E)-[1-(4-fluorophenyl)-5-oxo-2-phenylimidazol-4-ylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(E)-[1-(4-fluorophenyl)-5-oxo-2-phenylimidazol-4-ylidene]methyl]benzoic acid is O=C(O)c1ccc(/C=C2/N=C(c3ccccc3)N(c3ccc(F)cc3)C2=O)cc1.
What is the InChIKey of 4-[(E)-[1-(4-fluorophenyl)-5-oxo-2-phenylimidazol-4-ylidene]methyl]benzoic acid?
The InChIKey is QYYFKRCAQSFHTH-XSFVSMFZSA-N. The full InChI is InChI=1S/C23H15FN2O3/c24-18-10-12-19(13-11-18)26-21(16-4-2-1-3-5-16)25-20(22(26)27)14-15-6-8-17(9-7-15)23(28)29/h1-14H,(H,28,29)/b20-14+.
What are the key properties of 4-[(E)-[1-(4-fluorophenyl)-5-oxo-2-phenylimidazol-4-ylidene]methyl]benzoic acid?
4-[(E)-[1-(4-fluorophenyl)-5-oxo-2-phenylimidazol-4-ylidene]methyl]benzoic acid has a molecular weight of 386.38 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[1-(4-fluorophenyl)-5-oxo-2-phenylimidazol-4-ylidene]methyl]benzoic acid is sourced from PubChem (CID 30076005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).