4-[3-(4-fluorophenyl)imidazo[4,5-f][1,10]phenanthrolin-2-yl]benzoic acid

C26H15FN4O2 — CID 175549855

IUPAC4-[3-(4-fluorophenyl)imidazo[4,5-f][1,10]phenanthrolin-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nc3c4cccnc4c4ncccc4c3n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C26H15FN4O2/c27-17-9-11-18(12-10-17)31-24-20-4-2-14-29-22(20)21-19(3-1-13-28-21)23(24)30-25(31)15-5-7-16(8-6-15)26(32)33/h1-14H,(H,32,33)
InChIKeyZUPGQZQDCPPKEM-UHFFFAOYSA-N
MW434.43 g/mol
LogP5.63
Rot. Bonds3

About 4-[3-(4-fluorophenyl)imidazo[4,5-f][1,10]phenanthrolin-2-yl]benzoic acid

4-[3-(4-fluorophenyl)imidazo[4,5-f][1,10]phenanthrolin-2-yl]benzoic acid (PubChem CID 175549855) has the molecular formula C26H15FN4O2 and a molecular weight of 434.43 g/mol. Its IUPAC name is 4-[3-(4-fluorophenyl)imidazo[4,5-f][1,10]phenanthrolin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(4-fluorophenyl)imidazo[4,5-f][1,10]phenanthrolin-2-yl]benzoic acid
PubChem CID175549855
Molecular FormulaC26H15FN4O2
Molecular Weight434.43 g/mol
Exact Mass434.12
IUPAC Name4-[3-(4-fluorophenyl)imidazo[4,5-f][1,10]phenanthrolin-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nc3c4cccnc4c4ncccc4c3n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C26H15FN4O2/c27-17-9-11-18(12-10-17)31-24-20-4-2-14-29-22(20)21-19(3-1-13-28-21)23(24)30-25(31)15-5-7-16(8-6-15)26(32)33/h1-14H,(H,32,33)
InChIKeyZUPGQZQDCPPKEM-UHFFFAOYSA-N
XLogP5.63
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.43
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-fluorophenyl)imidazo[4,5-f][1,10]phenanthrolin-2-yl]benzoic acid?
The IUPAC name of 4-[3-(4-fluorophenyl)imidazo[4,5-f][1,10]phenanthrolin-2-yl]benzoic acid (CID 175549855) is 4-[3-(4-fluorophenyl)imidazo[4,5-f][1,10]phenanthrolin-2-yl]benzoic acid.
What is the SMILES notation for 4-[3-(4-fluorophenyl)imidazo[4,5-f][1,10]phenanthrolin-2-yl]benzoic acid?
The canonical SMILES for 4-[3-(4-fluorophenyl)imidazo[4,5-f][1,10]phenanthrolin-2-yl]benzoic acid is O=C(O)c1ccc(-c2nc3c4cccnc4c4ncccc4c3n2-c2ccc(F)cc2)cc1.
What is the InChIKey of 4-[3-(4-fluorophenyl)imidazo[4,5-f][1,10]phenanthrolin-2-yl]benzoic acid?
The InChIKey is ZUPGQZQDCPPKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15FN4O2/c27-17-9-11-18(12-10-17)31-24-20-4-2-14-29-22(20)21-19(3-1-13-28-21)23(24)30-25(31)15-5-7-16(8-6-15)26(32)33/h1-14H,(H,32,33).
What are the key properties of 4-[3-(4-fluorophenyl)imidazo[4,5-f][1,10]phenanthrolin-2-yl]benzoic acid?
4-[3-(4-fluorophenyl)imidazo[4,5-f][1,10]phenanthrolin-2-yl]benzoic acid has a molecular weight of 434.43 g/mol, XLogP of 5.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-fluorophenyl)imidazo[4,5-f][1,10]phenanthrolin-2-yl]benzoic acid is sourced from PubChem (CID 175549855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).