4-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]benzoic acid

C26H24N4O2 — CID 25066931

IUPAC4-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)cc1
InChIInChI=1S/C26H24N4O2/c31-26(32)20-10-12-21(13-11-20)29-14-16-30(17-15-29)25-23-9-5-4-8-22(23)24(27-28-25)18-19-6-2-1-3-7-19/h1-13H,14-18H2,(H,31,32)
InChIKeyCJYHWHOHWHGPIN-UHFFFAOYSA-N
MW424.50 g/mol
LogP4.25
Rot. Bonds5

About 4-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]benzoic acid

4-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]benzoic acid (PubChem CID 25066931) has the molecular formula C26H24N4O2 and a molecular weight of 424.50 g/mol. Its IUPAC name is 4-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]benzoic acid
PubChem CID25066931
Molecular FormulaC26H24N4O2
Molecular Weight424.50 g/mol
Exact Mass424.19
IUPAC Name4-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)cc1
InChIInChI=1S/C26H24N4O2/c31-26(32)20-10-12-21(13-11-20)29-14-16-30(17-15-29)25-23-9-5-4-8-22(23)24(27-28-25)18-19-6-2-1-3-7-19/h1-13H,14-18H2,(H,31,32)
InChIKeyCJYHWHOHWHGPIN-UHFFFAOYSA-N
XLogP4.25
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]benzoic acid?
The IUPAC name of 4-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]benzoic acid (CID 25066931) is 4-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]benzoic acid is O=C(O)c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)cc1.
What is the InChIKey of 4-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]benzoic acid?
The InChIKey is CJYHWHOHWHGPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2/c31-26(32)20-10-12-21(13-11-20)29-14-16-30(17-15-29)25-23-9-5-4-8-22(23)24(27-28-25)18-19-6-2-1-3-7-19/h1-13H,14-18H2,(H,31,32).
What are the key properties of 4-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]benzoic acid?
4-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]benzoic acid has a molecular weight of 424.50 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]benzoic acid is sourced from PubChem (CID 25066931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).