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

C20H12N4O2 — CID 58250257

IUPAC3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid
SMILESO=C(O)c1cccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c1
InChIInChI=1S/C20H12N4O2/c25-20(26)12-5-1-4-11(10-12)19-23-17-13-6-2-8-21-15(13)16-14(18(17)24-19)7-3-9-22-16/h1-10H,(H,23,24)(H,25,26)
InChIKeyADIZZYWXVGEPDB-UHFFFAOYSA-N
MW340.34 g/mol
LogP4.02
Rot. Bonds2

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

3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid (PubChem CID 58250257) has the molecular formula C20H12N4O2 and a molecular weight of 340.34 g/mol. Its IUPAC name is 3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid.

Molecular Properties

Compound Name3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid
PubChem CID58250257
Molecular FormulaC20H12N4O2
Molecular Weight340.34 g/mol
Exact Mass340.10
IUPAC Name3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid
SMILESO=C(O)c1cccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c1
InChIInChI=1S/C20H12N4O2/c25-20(26)12-5-1-4-11(10-12)19-23-17-13-6-2-8-21-15(13)16-14(18(17)24-19)7-3-9-22-16/h1-10H,(H,23,24)(H,25,26)
InChIKeyADIZZYWXVGEPDB-UHFFFAOYSA-N
XLogP4.02
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3-Ethynylphenylamino)pyrimido(4,5-c)quinoline-8-carboxylic acid
CID 53326156
3-(Cyclopropylamino)-5-phenylpyrimido[4,5-c]quinoline-8-carboxylic acid
CID 25222170
5-(3-Cyanoanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 25002772
methyl 3-(aminomethyl)-4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzoate
CID 20725627
4-((((1H-benzo[d]imidazole-2-yl)methyl)(5,6,7,8-tetrahydroquinolin-8-yl)amino)methyl)-3-(aminomethyl)benzoic acid
CID 21984997
4-[8-(2,6-Dimethylphenylamino)imidazo[1,5-a]-pyrazin-5-yl]benzoic acid
CID 44422549
3,5-Dianilinopyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53316960
5-(3,5-Difluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53318248
5-(3-Fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53319610
5-Anilino-3-(cyclopropylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53320899
5-[3-(Trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53326157
US10087188, Example 23
CID 121455635

Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid?
The IUPAC name of 3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid (CID 58250257) is 3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid.
What is the SMILES notation for 3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid?
The canonical SMILES for 3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid is O=C(O)c1cccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c1.
What is the InChIKey of 3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid?
The InChIKey is ADIZZYWXVGEPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N4O2/c25-20(26)12-5-1-4-11(10-12)19-23-17-13-6-2-8-21-15(13)16-14(18(17)24-19)7-3-9-22-16/h1-10H,(H,23,24)(H,25,26).
What are the key properties of 3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid?
3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid has a molecular weight of 340.34 g/mol, XLogP of 4.02, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid is sourced from PubChem (CID 58250257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).