5-[4-[6-(3,5-dicarboxyphenyl)pyridazin-3-yl]phenyl]benzene-1,3-dicarboxylic acid

C26H16N2O8 — CID 118395719

IUPAC5-[4-[6-(3,5-dicarboxyphenyl)pyridazin-3-yl]phenyl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(-c2ccc(-c3ccc(-c4cc(C(=O)O)cc(C(=O)O)c4)nn3)cc2)c1
InChIInChI=1S/C26H16N2O8/c29-23(30)17-7-15(8-18(11-17)24(31)32)13-1-3-14(4-2-13)21-5-6-22(28-27-21)16-9-19(25(33)34)12-20(10-16)26(35)36/h1-12H,(H,29,30)(H,31,32)(H,33,34)(H,35,36)
InChIKeyDMAMIQKMUDHCSE-UHFFFAOYSA-N
MW484.42 g/mol
LogP4.27
Rot. Bonds7

About 5-[4-[6-(3,5-dicarboxyphenyl)pyridazin-3-yl]phenyl]benzene-1,3-dicarboxylic acid

5-[4-[6-(3,5-dicarboxyphenyl)pyridazin-3-yl]phenyl]benzene-1,3-dicarboxylic acid (PubChem CID 118395719) has the molecular formula C26H16N2O8 and a molecular weight of 484.42 g/mol. Its IUPAC name is 5-[4-[6-(3,5-dicarboxyphenyl)pyridazin-3-yl]phenyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[4-[6-(3,5-dicarboxyphenyl)pyridazin-3-yl]phenyl]benzene-1,3-dicarboxylic acid
PubChem CID118395719
Molecular FormulaC26H16N2O8
Molecular Weight484.42 g/mol
Exact Mass484.09
IUPAC Name5-[4-[6-(3,5-dicarboxyphenyl)pyridazin-3-yl]phenyl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(-c2ccc(-c3ccc(-c4cc(C(=O)O)cc(C(=O)O)c4)nn3)cc2)c1
InChIInChI=1S/C26H16N2O8/c29-23(30)17-7-15(8-18(11-17)24(31)32)13-1-3-14(4-2-13)21-5-6-22(28-27-21)16-9-19(25(33)34)12-20(10-16)26(35)36/h1-12H,(H,29,30)(H,31,32)(H,33,34)(H,35,36)
InChIKeyDMAMIQKMUDHCSE-UHFFFAOYSA-N
XLogP4.27
TPSA174.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.42
LogP ≤ 54.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[6-(3,5-dicarboxyphenyl)pyridazin-3-yl]phenyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[4-[6-(3,5-dicarboxyphenyl)pyridazin-3-yl]phenyl]benzene-1,3-dicarboxylic acid (CID 118395719) is 5-[4-[6-(3,5-dicarboxyphenyl)pyridazin-3-yl]phenyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[4-[6-(3,5-dicarboxyphenyl)pyridazin-3-yl]phenyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[4-[6-(3,5-dicarboxyphenyl)pyridazin-3-yl]phenyl]benzene-1,3-dicarboxylic acid is O=C(O)c1cc(C(=O)O)cc(-c2ccc(-c3ccc(-c4cc(C(=O)O)cc(C(=O)O)c4)nn3)cc2)c1.
What is the InChIKey of 5-[4-[6-(3,5-dicarboxyphenyl)pyridazin-3-yl]phenyl]benzene-1,3-dicarboxylic acid?
The InChIKey is DMAMIQKMUDHCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N2O8/c29-23(30)17-7-15(8-18(11-17)24(31)32)13-1-3-14(4-2-13)21-5-6-22(28-27-21)16-9-19(25(33)34)12-20(10-16)26(35)36/h1-12H,(H,29,30)(H,31,32)(H,33,34)(H,35,36).
What are the key properties of 5-[4-[6-(3,5-dicarboxyphenyl)pyridazin-3-yl]phenyl]benzene-1,3-dicarboxylic acid?
5-[4-[6-(3,5-dicarboxyphenyl)pyridazin-3-yl]phenyl]benzene-1,3-dicarboxylic acid has a molecular weight of 484.42 g/mol, XLogP of 4.27, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[6-(3,5-dicarboxyphenyl)pyridazin-3-yl]phenyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 118395719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).