2-[5-(2,5-dicarboxyphenyl)-3-pyridinyl]terephthalic acid

C21H13NO8 — CID 154585971

IUPAC2-[5-(2,5-dicarboxyphenyl)-3-pyridinyl]terephthalic acid
SMILESO=C(O)c1ccc(C(=O)O)c(-c2cncc(-c3cc(C(=O)O)ccc3C(=O)O)c2)c1
InChIInChI=1S/C21H13NO8/c23-18(24)10-1-3-14(20(27)28)16(6-10)12-5-13(9-22-8-12)17-7-11(19(25)26)2-4-15(17)21(29)30/h1-9H,(H,23,24)(H,25,26)(H,27,28)(H,29,30)
InChIKeyJQUQPXFCHDTTNZ-UHFFFAOYSA-N
MW407.33 g/mol
LogP3.21
Rot. Bonds6

About 2-[5-(2,5-dicarboxyphenyl)-3-pyridinyl]terephthalic acid

2-[5-(2,5-dicarboxyphenyl)-3-pyridinyl]terephthalic acid (PubChem CID 154585971) has the molecular formula C21H13NO8 and a molecular weight of 407.33 g/mol. Its IUPAC name is 2-[5-(2,5-dicarboxyphenyl)-3-pyridinyl]terephthalic acid.

Molecular Properties

Compound Name2-[5-(2,5-dicarboxyphenyl)-3-pyridinyl]terephthalic acid
PubChem CID154585971
Molecular FormulaC21H13NO8
Molecular Weight407.33 g/mol
Exact Mass407.06
IUPAC Name2-[5-(2,5-dicarboxyphenyl)-3-pyridinyl]terephthalic acid
SMILESO=C(O)c1ccc(C(=O)O)c(-c2cncc(-c3cc(C(=O)O)ccc3C(=O)O)c2)c1
InChIInChI=1S/C21H13NO8/c23-18(24)10-1-3-14(20(27)28)16(6-10)12-5-13(9-22-8-12)17-7-11(19(25)26)2-4-15(17)21(29)30/h1-9H,(H,23,24)(H,25,26)(H,27,28)(H,29,30)
InChIKeyJQUQPXFCHDTTNZ-UHFFFAOYSA-N
XLogP3.21
TPSA162.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.33
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,5-dicarboxyphenyl)-3-pyridinyl]terephthalic acid?
The IUPAC name of 2-[5-(2,5-dicarboxyphenyl)-3-pyridinyl]terephthalic acid (CID 154585971) is 2-[5-(2,5-dicarboxyphenyl)-3-pyridinyl]terephthalic acid.
What is the SMILES notation for 2-[5-(2,5-dicarboxyphenyl)-3-pyridinyl]terephthalic acid?
The canonical SMILES for 2-[5-(2,5-dicarboxyphenyl)-3-pyridinyl]terephthalic acid is O=C(O)c1ccc(C(=O)O)c(-c2cncc(-c3cc(C(=O)O)ccc3C(=O)O)c2)c1.
What is the InChIKey of 2-[5-(2,5-dicarboxyphenyl)-3-pyridinyl]terephthalic acid?
The InChIKey is JQUQPXFCHDTTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13NO8/c23-18(24)10-1-3-14(20(27)28)16(6-10)12-5-13(9-22-8-12)17-7-11(19(25)26)2-4-15(17)21(29)30/h1-9H,(H,23,24)(H,25,26)(H,27,28)(H,29,30).
What are the key properties of 2-[5-(2,5-dicarboxyphenyl)-3-pyridinyl]terephthalic acid?
2-[5-(2,5-dicarboxyphenyl)-3-pyridinyl]terephthalic acid has a molecular weight of 407.33 g/mol, XLogP of 3.21, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,5-dicarboxyphenyl)-3-pyridinyl]terephthalic acid is sourced from PubChem (CID 154585971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).