4-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]benzoic acid

C21H13ClN2O3 — CID 16772339

IUPAC4-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2nc(-c3ccc(Cl)cc3)c3ccccc3c2=O)cc1
InChIInChI=1S/C21H13ClN2O3/c22-15-9-5-13(6-10-15)19-17-3-1-2-4-18(17)20(25)24(23-19)16-11-7-14(8-12-16)21(26)27/h1-12H,(H,26,27)
InChIKeyKPFYIFJTHLKSBA-UHFFFAOYSA-N
MW376.80 g/mol
LogP4.40
Rot. Bonds3

About 4-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]benzoic acid

4-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]benzoic acid (PubChem CID 16772339) has the molecular formula C21H13ClN2O3 and a molecular weight of 376.80 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]benzoic acid
PubChem CID16772339
Molecular FormulaC21H13ClN2O3
Molecular Weight376.80 g/mol
Exact Mass376.06
IUPAC Name4-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2nc(-c3ccc(Cl)cc3)c3ccccc3c2=O)cc1
InChIInChI=1S/C21H13ClN2O3/c22-15-9-5-13(6-10-15)19-17-3-1-2-4-18(17)20(25)24(23-19)16-11-7-14(8-12-16)21(26)27/h1-12H,(H,26,27)
InChIKeyKPFYIFJTHLKSBA-UHFFFAOYSA-N
XLogP4.40
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.80
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]benzoic acid?
The IUPAC name of 4-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]benzoic acid (CID 16772339) is 4-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]benzoic acid.
What is the SMILES notation for 4-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]benzoic acid?
The canonical SMILES for 4-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]benzoic acid is O=C(O)c1ccc(-n2nc(-c3ccc(Cl)cc3)c3ccccc3c2=O)cc1.
What is the InChIKey of 4-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]benzoic acid?
The InChIKey is KPFYIFJTHLKSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClN2O3/c22-15-9-5-13(6-10-15)19-17-3-1-2-4-18(17)20(25)24(23-19)16-11-7-14(8-12-16)21(26)27/h1-12H,(H,26,27).
What are the key properties of 4-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]benzoic acid?
4-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]benzoic acid has a molecular weight of 376.80 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]benzoic acid is sourced from PubChem (CID 16772339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).