5-(2,5-dicarboxyphenyl)-4-(3,5-dicarboxyphenyl)benzene-1,3-dicarboxylic acid

C24H14O12 — CID 172759883

IUPAC5-(2,5-dicarboxyphenyl)-4-(3,5-dicarboxyphenyl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(-c2c(C(=O)O)cc(C(=O)O)cc2-c2cc(C(=O)O)ccc2C(=O)O)c1
InChIInChI=1S/C24H14O12/c25-19(26)9-1-2-14(23(33)34)15(6-9)16-7-13(22(31)32)8-17(24(35)36)18(16)10-3-11(20(27)28)5-12(4-10)21(29)30/h1-8H,(H,25,26)(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)
InChIKeyLNNWFPCLGKSVHO-UHFFFAOYSA-N
MW494.36 g/mol
LogP3.21
Rot. Bonds8

About 5-(2,5-dicarboxyphenyl)-4-(3,5-dicarboxyphenyl)benzene-1,3-dicarboxylic acid

5-(2,5-dicarboxyphenyl)-4-(3,5-dicarboxyphenyl)benzene-1,3-dicarboxylic acid (PubChem CID 172759883) has the molecular formula C24H14O12 and a molecular weight of 494.36 g/mol. Its IUPAC name is 5-(2,5-dicarboxyphenyl)-4-(3,5-dicarboxyphenyl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(2,5-dicarboxyphenyl)-4-(3,5-dicarboxyphenyl)benzene-1,3-dicarboxylic acid
PubChem CID172759883
Molecular FormulaC24H14O12
Molecular Weight494.36 g/mol
Exact Mass494.05
IUPAC Name5-(2,5-dicarboxyphenyl)-4-(3,5-dicarboxyphenyl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(-c2c(C(=O)O)cc(C(=O)O)cc2-c2cc(C(=O)O)ccc2C(=O)O)c1
InChIInChI=1S/C24H14O12/c25-19(26)9-1-2-14(23(33)34)15(6-9)16-7-13(22(31)32)8-17(24(35)36)18(16)10-3-11(20(27)28)5-12(4-10)21(29)30/h1-8H,(H,25,26)(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)
InChIKeyLNNWFPCLGKSVHO-UHFFFAOYSA-N
XLogP3.21
TPSA223.80 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.36
LogP ≤ 53.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dicarboxyphenyl)-4-(3,5-dicarboxyphenyl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-(2,5-dicarboxyphenyl)-4-(3,5-dicarboxyphenyl)benzene-1,3-dicarboxylic acid (CID 172759883) is 5-(2,5-dicarboxyphenyl)-4-(3,5-dicarboxyphenyl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(2,5-dicarboxyphenyl)-4-(3,5-dicarboxyphenyl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-(2,5-dicarboxyphenyl)-4-(3,5-dicarboxyphenyl)benzene-1,3-dicarboxylic acid is O=C(O)c1cc(C(=O)O)cc(-c2c(C(=O)O)cc(C(=O)O)cc2-c2cc(C(=O)O)ccc2C(=O)O)c1.
What is the InChIKey of 5-(2,5-dicarboxyphenyl)-4-(3,5-dicarboxyphenyl)benzene-1,3-dicarboxylic acid?
The InChIKey is LNNWFPCLGKSVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14O12/c25-19(26)9-1-2-14(23(33)34)15(6-9)16-7-13(22(31)32)8-17(24(35)36)18(16)10-3-11(20(27)28)5-12(4-10)21(29)30/h1-8H,(H,25,26)(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36).
What are the key properties of 5-(2,5-dicarboxyphenyl)-4-(3,5-dicarboxyphenyl)benzene-1,3-dicarboxylic acid?
5-(2,5-dicarboxyphenyl)-4-(3,5-dicarboxyphenyl)benzene-1,3-dicarboxylic acid has a molecular weight of 494.36 g/mol, XLogP of 3.21, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dicarboxyphenyl)-4-(3,5-dicarboxyphenyl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 172759883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).