methyl 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoate

C21H14N4O2 — CID 102508548

IUPACmethyl 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1
InChIInChI=1S/C21H14N4O2/c1-27-21(26)13-8-6-12(7-9-13)20-24-18-14-4-2-10-22-16(14)17-15(19(18)25-20)5-3-11-23-17/h2-11H,1H3,(H,24,25)
InChIKeyPZJLNUDWPPFBNU-UHFFFAOYSA-N
MW354.37 g/mol
LogP4.11
Rot. Bonds2

About methyl 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoate

methyl 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoate (PubChem CID 102508548) has the molecular formula C21H14N4O2 and a molecular weight of 354.37 g/mol. Its IUPAC name is methyl 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoate
PubChem CID102508548
Molecular FormulaC21H14N4O2
Molecular Weight354.37 g/mol
Exact Mass354.11
IUPAC Namemethyl 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1
InChIInChI=1S/C21H14N4O2/c1-27-21(26)13-8-6-12(7-9-13)20-24-18-14-4-2-10-22-16(14)17-15(19(18)25-20)5-3-11-23-17/h2-11H,1H3,(H,24,25)
InChIKeyPZJLNUDWPPFBNU-UHFFFAOYSA-N
XLogP4.11
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 54.11
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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Related Compounds

4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid
CID 46865048
4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-2,6-dimethoxyphenol
CID 136776464
4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzonitrile
CID 46865047
methyl 4-(4-oxo-3H-quinazolin-2-yl)benzoate
CID 135476431
2-[4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenoxy]-N,N-dimethylethanamine
CID 71533939
2-(1H-indol-5-yl)-1H-imidazo[4,5-f][1,10]phenanthroline
CID 141245187
methyl 4-(4-bromo-1H-benzimidazol-2-yl)benzoate
CID 166067422
2-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-6-methoxyphenol
CID 135589912
2-(3-chlorophenyl)-1H-imidazo[4,5-f][1,10]phenanthroline
CID 15376894
2-phenyl-1H-imidazo[4,5-f][1,10]phenanthroline;bis(N-pyridin-2-ylpyridin-2-amine);ruthenium(2+);diperchlorate
CID 72734576
2-cyclopenta-1,3-dien-1-yl-1H-imidazo[4,5-f][1,10]phenanthroline
CID 101473917
methyl 4-(4-nitro-1H-benzimidazol-2-yl)benzoate
CID 4915276

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoate?
The IUPAC name of methyl 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoate (CID 102508548) is methyl 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoate.
What is the SMILES notation for methyl 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoate?
The canonical SMILES for methyl 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoate is COC(=O)c1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1.
What is the InChIKey of methyl 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoate?
The InChIKey is PZJLNUDWPPFBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O2/c1-27-21(26)13-8-6-12(7-9-13)20-24-18-14-4-2-10-22-16(14)17-15(19(18)25-20)5-3-11-23-17/h2-11H,1H3,(H,24,25).
What are the key properties of methyl 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoate?
methyl 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoate has a molecular weight of 354.37 g/mol, XLogP of 4.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoate is sourced from PubChem (CID 102508548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).