5-[2-[4-[2-(3,5-dicarboxyphenyl)ethenyl]phenyl]ethenyl]benzene-1,3-dicarboxylic acid

C26H18O8 — CID 5246292

IUPAC5-[2-[4-[2-(3,5-dicarboxyphenyl)ethenyl]phenyl]ethenyl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C=Cc2ccc(C=Cc3cc(C(=O)O)cc(C(=O)O)c3)cc2)cc(C(=O)O)c1
InChIInChI=1S/C26H18O8/c27-23(28)19-9-17(10-20(13-19)24(29)30)7-5-15-1-2-16(4-3-15)6-8-18-11-21(25(31)32)14-22(12-18)26(33)34/h1-14H,(H,27,28)(H,29,30)(H,31,32)(H,33,34)
InChIKeyZOIOTZAGTZSLCZ-UHFFFAOYSA-N
MW458.42 g/mol
LogP4.82
Rot. Bonds8

About 5-[2-[4-[2-(3,5-dicarboxyphenyl)ethenyl]phenyl]ethenyl]benzene-1,3-dicarboxylic acid

5-[2-[4-[2-(3,5-dicarboxyphenyl)ethenyl]phenyl]ethenyl]benzene-1,3-dicarboxylic acid (PubChem CID 5246292) has the molecular formula C26H18O8 and a molecular weight of 458.42 g/mol. Its IUPAC name is 5-[2-[4-[2-(3,5-dicarboxyphenyl)ethenyl]phenyl]ethenyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[2-[4-[2-(3,5-dicarboxyphenyl)ethenyl]phenyl]ethenyl]benzene-1,3-dicarboxylic acid
PubChem CID5246292
Molecular FormulaC26H18O8
Molecular Weight458.42 g/mol
Exact Mass458.10
IUPAC Name5-[2-[4-[2-(3,5-dicarboxyphenyl)ethenyl]phenyl]ethenyl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C=Cc2ccc(C=Cc3cc(C(=O)O)cc(C(=O)O)c3)cc2)cc(C(=O)O)c1
InChIInChI=1S/C26H18O8/c27-23(28)19-9-17(10-20(13-19)24(29)30)7-5-15-1-2-16(4-3-15)6-8-18-11-21(25(31)32)14-22(12-18)26(33)34/h1-14H,(H,27,28)(H,29,30)(H,31,32)(H,33,34)
InChIKeyZOIOTZAGTZSLCZ-UHFFFAOYSA-N
XLogP4.82
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.42
LogP ≤ 54.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[2-(3,5-dicarboxyphenyl)ethenyl]phenyl]ethenyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[2-[4-[2-(3,5-dicarboxyphenyl)ethenyl]phenyl]ethenyl]benzene-1,3-dicarboxylic acid (CID 5246292) is 5-[2-[4-[2-(3,5-dicarboxyphenyl)ethenyl]phenyl]ethenyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[2-[4-[2-(3,5-dicarboxyphenyl)ethenyl]phenyl]ethenyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[2-[4-[2-(3,5-dicarboxyphenyl)ethenyl]phenyl]ethenyl]benzene-1,3-dicarboxylic acid is O=C(O)c1cc(C=Cc2ccc(C=Cc3cc(C(=O)O)cc(C(=O)O)c3)cc2)cc(C(=O)O)c1.
What is the InChIKey of 5-[2-[4-[2-(3,5-dicarboxyphenyl)ethenyl]phenyl]ethenyl]benzene-1,3-dicarboxylic acid?
The InChIKey is ZOIOTZAGTZSLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18O8/c27-23(28)19-9-17(10-20(13-19)24(29)30)7-5-15-1-2-16(4-3-15)6-8-18-11-21(25(31)32)14-22(12-18)26(33)34/h1-14H,(H,27,28)(H,29,30)(H,31,32)(H,33,34).
What are the key properties of 5-[2-[4-[2-(3,5-dicarboxyphenyl)ethenyl]phenyl]ethenyl]benzene-1,3-dicarboxylic acid?
5-[2-[4-[2-(3,5-dicarboxyphenyl)ethenyl]phenyl]ethenyl]benzene-1,3-dicarboxylic acid has a molecular weight of 458.42 g/mol, XLogP of 4.82, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[2-(3,5-dicarboxyphenyl)ethenyl]phenyl]ethenyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 5246292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).