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

C28H18O8 — CID 101427665

IUPAC5-[4-[4-(3,5-dicarboxyphenyl)phenyl]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)cc3)cc2)c1
InChIInChI=1S/C28H18O8/c29-25(30)21-9-19(10-22(13-21)26(31)32)17-5-1-15(2-6-17)16-3-7-18(8-4-16)20-11-23(27(33)34)14-24(12-20)28(35)36/h1-14H,(H,29,30)(H,31,32)(H,33,34)(H,35,36)
InChIKeyUMTUQDSLNCYCDQ-UHFFFAOYSA-N
MW482.44 g/mol
LogP5.48
Rot. Bonds7

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

5-[4-[4-(3,5-dicarboxyphenyl)phenyl]phenyl]benzene-1,3-dicarboxylic acid (PubChem CID 101427665) has the molecular formula C28H18O8 and a molecular weight of 482.44 g/mol. Its IUPAC name is 5-[4-[4-(3,5-dicarboxyphenyl)phenyl]phenyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[4-[4-(3,5-dicarboxyphenyl)phenyl]phenyl]benzene-1,3-dicarboxylic acid
PubChem CID101427665
Molecular FormulaC28H18O8
Molecular Weight482.44 g/mol
Exact Mass482.10
IUPAC Name5-[4-[4-(3,5-dicarboxyphenyl)phenyl]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)cc3)cc2)c1
InChIInChI=1S/C28H18O8/c29-25(30)21-9-19(10-22(13-21)26(31)32)17-5-1-15(2-6-17)16-3-7-18(8-4-16)20-11-23(27(33)34)14-24(12-20)28(35)36/h1-14H,(H,29,30)(H,31,32)(H,33,34)(H,35,36)
InChIKeyUMTUQDSLNCYCDQ-UHFFFAOYSA-N
XLogP5.48
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.44
LogP ≤ 55.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(3,5-dicarboxyphenyl)phenyl]phenyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[4-[4-(3,5-dicarboxyphenyl)phenyl]phenyl]benzene-1,3-dicarboxylic acid (CID 101427665) is 5-[4-[4-(3,5-dicarboxyphenyl)phenyl]phenyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[4-[4-(3,5-dicarboxyphenyl)phenyl]phenyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[4-[4-(3,5-dicarboxyphenyl)phenyl]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)cc3)cc2)c1.
What is the InChIKey of 5-[4-[4-(3,5-dicarboxyphenyl)phenyl]phenyl]benzene-1,3-dicarboxylic acid?
The InChIKey is UMTUQDSLNCYCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18O8/c29-25(30)21-9-19(10-22(13-21)26(31)32)17-5-1-15(2-6-17)16-3-7-18(8-4-16)20-11-23(27(33)34)14-24(12-20)28(35)36/h1-14H,(H,29,30)(H,31,32)(H,33,34)(H,35,36).
What are the key properties of 5-[4-[4-(3,5-dicarboxyphenyl)phenyl]phenyl]benzene-1,3-dicarboxylic acid?
5-[4-[4-(3,5-dicarboxyphenyl)phenyl]phenyl]benzene-1,3-dicarboxylic acid has a molecular weight of 482.44 g/mol, XLogP of 5.48, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(3,5-dicarboxyphenyl)phenyl]phenyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 101427665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).