4-(1-oxo-4-phenylphthalazin-2-yl)benzoic acid

C21H14N2O3 — CID 680471

IUPAC4-(1-oxo-4-phenylphthalazin-2-yl)benzoic acid
SMILESO=C(O)c1ccc(-n2nc(-c3ccccc3)c3ccccc3c2=O)cc1
InChIInChI=1S/C21H14N2O3/c24-20-18-9-5-4-8-17(18)19(14-6-2-1-3-7-14)22-23(20)16-12-10-15(11-13-16)21(25)26/h1-13H,(H,25,26)
InChIKeyFYIMSUNLFNPGTL-UHFFFAOYSA-N
MW342.35 g/mol
LogP3.75
Rot. Bonds3

About 4-(1-oxo-4-phenylphthalazin-2-yl)benzoic acid

4-(1-oxo-4-phenylphthalazin-2-yl)benzoic acid (PubChem CID 680471) has the molecular formula C21H14N2O3 and a molecular weight of 342.35 g/mol. Its IUPAC name is 4-(1-oxo-4-phenylphthalazin-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(1-oxo-4-phenylphthalazin-2-yl)benzoic acid
PubChem CID680471
Molecular FormulaC21H14N2O3
Molecular Weight342.35 g/mol
Exact Mass342.10
IUPAC Name4-(1-oxo-4-phenylphthalazin-2-yl)benzoic acid
SMILESO=C(O)c1ccc(-n2nc(-c3ccccc3)c3ccccc3c2=O)cc1
InChIInChI=1S/C21H14N2O3/c24-20-18-9-5-4-8-17(18)19(14-6-2-1-3-7-14)22-23(20)16-12-10-15(11-13-16)21(25)26/h1-13H,(H,25,26)
InChIKeyFYIMSUNLFNPGTL-UHFFFAOYSA-N
XLogP3.75
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1-oxo-4-phenylphthalazin-2-yl)benzoic acid?
The IUPAC name of 4-(1-oxo-4-phenylphthalazin-2-yl)benzoic acid (CID 680471) is 4-(1-oxo-4-phenylphthalazin-2-yl)benzoic acid.
What is the SMILES notation for 4-(1-oxo-4-phenylphthalazin-2-yl)benzoic acid?
The canonical SMILES for 4-(1-oxo-4-phenylphthalazin-2-yl)benzoic acid is O=C(O)c1ccc(-n2nc(-c3ccccc3)c3ccccc3c2=O)cc1.
What is the InChIKey of 4-(1-oxo-4-phenylphthalazin-2-yl)benzoic acid?
The InChIKey is FYIMSUNLFNPGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O3/c24-20-18-9-5-4-8-17(18)19(14-6-2-1-3-7-14)22-23(20)16-12-10-15(11-13-16)21(25)26/h1-13H,(H,25,26).
What are the key properties of 4-(1-oxo-4-phenylphthalazin-2-yl)benzoic acid?
4-(1-oxo-4-phenylphthalazin-2-yl)benzoic acid has a molecular weight of 342.35 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-oxo-4-phenylphthalazin-2-yl)benzoic acid is sourced from PubChem (CID 680471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).