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

C18H12O8 — CID 141180991

IUPAC2-[2-(2,5-dicarboxyphenyl)ethenyl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1ccc(C(=O)O)c(C=Cc2c(C(=O)O)cccc2C(=O)O)c1
InChIInChI=1S/C18H12O8/c19-15(20)10-5-6-11(16(21)22)9(8-10)4-7-12-13(17(23)24)2-1-3-14(12)18(25)26/h1-8H,(H,19,20)(H,21,22)(H,23,24)(H,25,26)
InChIKeyJSMCRVFLQQIUPZ-UHFFFAOYSA-N
MW356.29 g/mol
LogP2.65
Rot. Bonds6

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

2-[2-(2,5-dicarboxyphenyl)ethenyl]benzene-1,3-dicarboxylic acid (PubChem CID 141180991) has the molecular formula C18H12O8 and a molecular weight of 356.29 g/mol. Its IUPAC name is 2-[2-(2,5-dicarboxyphenyl)ethenyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-[2-(2,5-dicarboxyphenyl)ethenyl]benzene-1,3-dicarboxylic acid
PubChem CID141180991
Molecular FormulaC18H12O8
Molecular Weight356.29 g/mol
Exact Mass356.05
IUPAC Name2-[2-(2,5-dicarboxyphenyl)ethenyl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1ccc(C(=O)O)c(C=Cc2c(C(=O)O)cccc2C(=O)O)c1
InChIInChI=1S/C18H12O8/c19-15(20)10-5-6-11(16(21)22)9(8-10)4-7-12-13(17(23)24)2-1-3-14(12)18(25)26/h1-8H,(H,19,20)(H,21,22)(H,23,24)(H,25,26)
InChIKeyJSMCRVFLQQIUPZ-UHFFFAOYSA-N
XLogP2.65
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.29
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethenylterephthalic acid
CID 21087698
4-[2-(2,4-dicarboxyphenyl)ethenyl]benzene-1,3-dicarboxylic acid
CID 141181018
2-(4-aminobut-1-enyl)terephthalic acid
CID 170487722
2-(4-sulfanylbut-1-enyl)terephthalic acid
CID 170479147
tris(benzene-1,3-dicarboxylic acid);terephthalic acid
CID 173416793
benzene-1,3-dicarboxylic acid;rhodium
CID 158643535
CID 139146863
CID 139146863
benzene-1,3-dicarboxylic acid;titanium
CID 87166459
benzene-1,3-dicarboxylic acid;phosphane
CID 87088729
CID 175726263
CID 175726263
4-(2-carboxybenzoyl)benzene-1,3-dicarboxylic acid
CID 143439046
benzene-1,2,4-tricarboxylic acid;dihydrate
CID 70292833

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dicarboxyphenyl)ethenyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 2-[2-(2,5-dicarboxyphenyl)ethenyl]benzene-1,3-dicarboxylic acid (CID 141180991) is 2-[2-(2,5-dicarboxyphenyl)ethenyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-[2-(2,5-dicarboxyphenyl)ethenyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 2-[2-(2,5-dicarboxyphenyl)ethenyl]benzene-1,3-dicarboxylic acid is O=C(O)c1ccc(C(=O)O)c(C=Cc2c(C(=O)O)cccc2C(=O)O)c1.
What is the InChIKey of 2-[2-(2,5-dicarboxyphenyl)ethenyl]benzene-1,3-dicarboxylic acid?
The InChIKey is JSMCRVFLQQIUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12O8/c19-15(20)10-5-6-11(16(21)22)9(8-10)4-7-12-13(17(23)24)2-1-3-14(12)18(25)26/h1-8H,(H,19,20)(H,21,22)(H,23,24)(H,25,26).
What are the key properties of 2-[2-(2,5-dicarboxyphenyl)ethenyl]benzene-1,3-dicarboxylic acid?
2-[2-(2,5-dicarboxyphenyl)ethenyl]benzene-1,3-dicarboxylic acid has a molecular weight of 356.29 g/mol, XLogP of 2.65, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dicarboxyphenyl)ethenyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 141180991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).