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

C23H14O10 — CID 174813174

IUPAC2-[3-carboxy-2-(2,5-dicarboxyphenyl)phenyl]terephthalic acid
SMILESO=C(O)c1ccc(C(=O)O)c(-c2cccc(C(=O)O)c2-c2cc(C(=O)O)ccc2C(=O)O)c1
InChIInChI=1S/C23H14O10/c24-19(25)10-4-6-13(21(28)29)16(8-10)12-2-1-3-15(23(32)33)18(12)17-9-11(20(26)27)5-7-14(17)22(30)31/h1-9H,(H,24,25)(H,26,27)(H,28,29)(H,30,31)(H,32,33)
InChIKeyHCYQDSOYJAYTKJ-UHFFFAOYSA-N
MW450.36 g/mol
LogP3.51
Rot. Bonds7

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

2-[3-carboxy-2-(2,5-dicarboxyphenyl)phenyl]terephthalic acid (PubChem CID 174813174) has the molecular formula C23H14O10 and a molecular weight of 450.36 g/mol. Its IUPAC name is 2-[3-carboxy-2-(2,5-dicarboxyphenyl)phenyl]terephthalic acid.

Molecular Properties

Compound Name2-[3-carboxy-2-(2,5-dicarboxyphenyl)phenyl]terephthalic acid
PubChem CID174813174
Molecular FormulaC23H14O10
Molecular Weight450.36 g/mol
Exact Mass450.06
IUPAC Name2-[3-carboxy-2-(2,5-dicarboxyphenyl)phenyl]terephthalic acid
SMILESO=C(O)c1ccc(C(=O)O)c(-c2cccc(C(=O)O)c2-c2cc(C(=O)O)ccc2C(=O)O)c1
InChIInChI=1S/C23H14O10/c24-19(25)10-4-6-13(21(28)29)16(8-10)12-2-1-3-15(23(32)33)18(12)17-9-11(20(26)27)5-7-14(17)22(30)31/h1-9H,(H,24,25)(H,26,27)(H,28,29)(H,30,31)(H,32,33)
InChIKeyHCYQDSOYJAYTKJ-UHFFFAOYSA-N
XLogP3.51
TPSA186.50 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.36
LogP ≤ 53.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-carboxy-2-(2,5-dicarboxyphenyl)phenyl]terephthalic acid?
The IUPAC name of 2-[3-carboxy-2-(2,5-dicarboxyphenyl)phenyl]terephthalic acid (CID 174813174) is 2-[3-carboxy-2-(2,5-dicarboxyphenyl)phenyl]terephthalic acid.
What is the SMILES notation for 2-[3-carboxy-2-(2,5-dicarboxyphenyl)phenyl]terephthalic acid?
The canonical SMILES for 2-[3-carboxy-2-(2,5-dicarboxyphenyl)phenyl]terephthalic acid is O=C(O)c1ccc(C(=O)O)c(-c2cccc(C(=O)O)c2-c2cc(C(=O)O)ccc2C(=O)O)c1.
What is the InChIKey of 2-[3-carboxy-2-(2,5-dicarboxyphenyl)phenyl]terephthalic acid?
The InChIKey is HCYQDSOYJAYTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14O10/c24-19(25)10-4-6-13(21(28)29)16(8-10)12-2-1-3-15(23(32)33)18(12)17-9-11(20(26)27)5-7-14(17)22(30)31/h1-9H,(H,24,25)(H,26,27)(H,28,29)(H,30,31)(H,32,33).
What are the key properties of 2-[3-carboxy-2-(2,5-dicarboxyphenyl)phenyl]terephthalic acid?
2-[3-carboxy-2-(2,5-dicarboxyphenyl)phenyl]terephthalic acid has a molecular weight of 450.36 g/mol, XLogP of 3.51, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-carboxy-2-(2,5-dicarboxyphenyl)phenyl]terephthalic acid is sourced from PubChem (CID 174813174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).