4-[3-(2-imidazol-1-ylethyl)-4-oxophthalazin-1-yl]benzoic acid

C20H16N4O3 — CID 10473677

IUPAC4-[3-(2-imidazol-1-ylethyl)-4-oxophthalazin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nn(CCn3ccnc3)c(=O)c3ccccc23)cc1
InChIInChI=1S/C20H16N4O3/c25-19-17-4-2-1-3-16(17)18(14-5-7-15(8-6-14)20(26)27)22-24(19)12-11-23-10-9-21-13-23/h1-10,13H,11-12H2,(H,26,27)
InChIKeyURYXIQWOGDZVNU-UHFFFAOYSA-N
MW360.37 g/mol
LogP2.66
Rot. Bonds5

About 4-[3-(2-imidazol-1-ylethyl)-4-oxophthalazin-1-yl]benzoic acid

4-[3-(2-imidazol-1-ylethyl)-4-oxophthalazin-1-yl]benzoic acid (PubChem CID 10473677) has the molecular formula C20H16N4O3 and a molecular weight of 360.37 g/mol. Its IUPAC name is 4-[3-(2-imidazol-1-ylethyl)-4-oxophthalazin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(2-imidazol-1-ylethyl)-4-oxophthalazin-1-yl]benzoic acid
PubChem CID10473677
Molecular FormulaC20H16N4O3
Molecular Weight360.37 g/mol
Exact Mass360.12
IUPAC Name4-[3-(2-imidazol-1-ylethyl)-4-oxophthalazin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nn(CCn3ccnc3)c(=O)c3ccccc23)cc1
InChIInChI=1S/C20H16N4O3/c25-19-17-4-2-1-3-16(17)18(14-5-7-15(8-6-14)20(26)27)22-24(19)12-11-23-10-9-21-13-23/h1-10,13H,11-12H2,(H,26,27)
InChIKeyURYXIQWOGDZVNU-UHFFFAOYSA-N
XLogP2.66
TPSA90.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzoic acid;1-propylimidazole
CID 173073057
dimethyl-[2-(1-oxo-4-phenylphthalazin-2-yl)ethyl]azanium chloride
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2-(1-oxo-4-phenylphthalazin-2-yl)acetate
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2-(4-chlorobutyl)-4-(4-chlorophenyl)phthalazin-1-one
CID 142711589
N-benzyl-3-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]propanamide
CID 1287300
4-[4-[4-[4-(4-carboxyphenoxy)phenyl]phenyl]-1-oxophthalazin-2-yl]benzoic acid
CID 100961465
ethyl 3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]propanoate
CID 895376
N-(3-imidazol-1-ylpropyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 9460938
N-naphthalen-1-yl-3-(1-oxo-4-phenylphthalazin-2-yl)propanamide
CID 1085033
4-(1-oxo-4-pyridin-3-ylphthalazin-2-yl)butanoyl chloride
CID 10314393
4-phenyl-2-(pyridin-3-ylmethyl)phthalazin-1-one
CID 166185401
2-acetyl-4-(4-phenylphenyl)phthalazin-1-one
CID 14591946

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-imidazol-1-ylethyl)-4-oxophthalazin-1-yl]benzoic acid?
The IUPAC name of 4-[3-(2-imidazol-1-ylethyl)-4-oxophthalazin-1-yl]benzoic acid (CID 10473677) is 4-[3-(2-imidazol-1-ylethyl)-4-oxophthalazin-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-(2-imidazol-1-ylethyl)-4-oxophthalazin-1-yl]benzoic acid?
The canonical SMILES for 4-[3-(2-imidazol-1-ylethyl)-4-oxophthalazin-1-yl]benzoic acid is O=C(O)c1ccc(-c2nn(CCn3ccnc3)c(=O)c3ccccc23)cc1.
What is the InChIKey of 4-[3-(2-imidazol-1-ylethyl)-4-oxophthalazin-1-yl]benzoic acid?
The InChIKey is URYXIQWOGDZVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O3/c25-19-17-4-2-1-3-16(17)18(14-5-7-15(8-6-14)20(26)27)22-24(19)12-11-23-10-9-21-13-23/h1-10,13H,11-12H2,(H,26,27).
What are the key properties of 4-[3-(2-imidazol-1-ylethyl)-4-oxophthalazin-1-yl]benzoic acid?
4-[3-(2-imidazol-1-ylethyl)-4-oxophthalazin-1-yl]benzoic acid has a molecular weight of 360.37 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-imidazol-1-ylethyl)-4-oxophthalazin-1-yl]benzoic acid is sourced from PubChem (CID 10473677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).