5-[4-(3,5-dicarboxyphenyl)phthalazin-1-yl]benzene-1,3-dicarboxylic acid

C24H14N2O8 — CID 118395724

IUPAC5-[4-(3,5-dicarboxyphenyl)phthalazin-1-yl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(-c2nnc(-c3cc(C(=O)O)cc(C(=O)O)c3)c3ccccc23)c1
InChIInChI=1S/C24H14N2O8/c27-21(28)13-5-11(6-14(9-13)22(29)30)19-17-3-1-2-4-18(17)20(26-25-19)12-7-15(23(31)32)10-16(8-12)24(33)34/h1-10H,(H,27,28)(H,29,30)(H,31,32)(H,33,34)
InChIKeyHZVRKFQRRWNXNM-UHFFFAOYSA-N
MW458.38 g/mol
LogP3.76
Rot. Bonds6

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

5-[4-(3,5-dicarboxyphenyl)phthalazin-1-yl]benzene-1,3-dicarboxylic acid (PubChem CID 118395724) has the molecular formula C24H14N2O8 and a molecular weight of 458.38 g/mol. Its IUPAC name is 5-[4-(3,5-dicarboxyphenyl)phthalazin-1-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[4-(3,5-dicarboxyphenyl)phthalazin-1-yl]benzene-1,3-dicarboxylic acid
PubChem CID118395724
Molecular FormulaC24H14N2O8
Molecular Weight458.38 g/mol
Exact Mass458.08
IUPAC Name5-[4-(3,5-dicarboxyphenyl)phthalazin-1-yl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(-c2nnc(-c3cc(C(=O)O)cc(C(=O)O)c3)c3ccccc23)c1
InChIInChI=1S/C24H14N2O8/c27-21(28)13-5-11(6-14(9-13)22(29)30)19-17-3-1-2-4-18(17)20(26-25-19)12-7-15(23(31)32)10-16(8-12)24(33)34/h1-10H,(H,27,28)(H,29,30)(H,31,32)(H,33,34)
InChIKeyHZVRKFQRRWNXNM-UHFFFAOYSA-N
XLogP3.76
TPSA174.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.38
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3,5-dicarboxyphenyl)phthalazin-1-yl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[4-(3,5-dicarboxyphenyl)phthalazin-1-yl]benzene-1,3-dicarboxylic acid (CID 118395724) is 5-[4-(3,5-dicarboxyphenyl)phthalazin-1-yl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[4-(3,5-dicarboxyphenyl)phthalazin-1-yl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[4-(3,5-dicarboxyphenyl)phthalazin-1-yl]benzene-1,3-dicarboxylic acid is O=C(O)c1cc(C(=O)O)cc(-c2nnc(-c3cc(C(=O)O)cc(C(=O)O)c3)c3ccccc23)c1.
What is the InChIKey of 5-[4-(3,5-dicarboxyphenyl)phthalazin-1-yl]benzene-1,3-dicarboxylic acid?
The InChIKey is HZVRKFQRRWNXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14N2O8/c27-21(28)13-5-11(6-14(9-13)22(29)30)19-17-3-1-2-4-18(17)20(26-25-19)12-7-15(23(31)32)10-16(8-12)24(33)34/h1-10H,(H,27,28)(H,29,30)(H,31,32)(H,33,34).
What are the key properties of 5-[4-(3,5-dicarboxyphenyl)phthalazin-1-yl]benzene-1,3-dicarboxylic acid?
5-[4-(3,5-dicarboxyphenyl)phthalazin-1-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 458.38 g/mol, XLogP of 3.76, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3,5-dicarboxyphenyl)phthalazin-1-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 118395724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).