4-[2-(3,5-dicarboxyphenyl)ethynyl]phthalic acid

C18H10O8 — CID 139987206

IUPAC4-[2-(3,5-dicarboxyphenyl)ethynyl]phthalic acid
SMILESO=C(O)c1cc(C#Cc2ccc(C(=O)O)c(C(=O)O)c2)cc(C(=O)O)c1
InChIInChI=1S/C18H10O8/c19-15(20)11-5-10(6-12(8-11)16(21)22)2-1-9-3-4-13(17(23)24)14(7-9)18(25)26/h3-8H,(H,19,20)(H,21,22)(H,23,24)(H,25,26)
InChIKeyVXACRMXXAIPJBC-UHFFFAOYSA-N
MW354.27 g/mol
LogP1.88
Rot. Bonds4

About 4-[2-(3,5-dicarboxyphenyl)ethynyl]phthalic acid

4-[2-(3,5-dicarboxyphenyl)ethynyl]phthalic acid (PubChem CID 139987206) has the molecular formula C18H10O8 and a molecular weight of 354.27 g/mol. Its IUPAC name is 4-[2-(3,5-dicarboxyphenyl)ethynyl]phthalic acid.

Molecular Properties

Compound Name4-[2-(3,5-dicarboxyphenyl)ethynyl]phthalic acid
PubChem CID139987206
Molecular FormulaC18H10O8
Molecular Weight354.27 g/mol
Exact Mass354.04
IUPAC Name4-[2-(3,5-dicarboxyphenyl)ethynyl]phthalic acid
SMILESO=C(O)c1cc(C#Cc2ccc(C(=O)O)c(C(=O)O)c2)cc(C(=O)O)c1
InChIInChI=1S/C18H10O8/c19-15(20)11-5-10(6-12(8-11)16(21)22)2-1-9-3-4-13(17(23)24)14(7-9)18(25)26/h3-8H,(H,19,20)(H,21,22)(H,23,24)(H,25,26)
InChIKeyVXACRMXXAIPJBC-UHFFFAOYSA-N
XLogP1.88
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[2-(3,5-dicarboxyphenyl)ethynyl]phthalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(3,4-dicarboxyphenyl)ethynyl]phthalic acid
CID 146344853
4-[2-(3,4-difluorophenyl)ethynyl]phthalic acid
CID 11493184
4-[2-(4-phenylphenyl)ethynyl]phthalic acid
CID 11537443
4-[2-[2-(trifluoromethyl)phenyl]ethynyl]phthalic acid
CID 59676282
2-[2,6-dicarboxy-4-[2-(3,5-dicarboxyphenyl)ethynyl]phenyl]-5-[2-(3,5-dicarboxyphenyl)ethyl]benzene-1,3-dicarboxylic acid
CID 126611909
5-[2-(3,5-diphenylphenyl)ethynyl]benzene-1,3-dicarboxylic acid
CID 175949462
azane;benzene-1,3,5-tricarboxylic acid
CID 172833509
4-[2-(cyclohexen-1-yl)ethynyl]phthalic acid
CID 24823169
3-carbonochloridoyl-5-(2-phenylethynyl)benzoic acid
CID 140530012
benzene-1,2,4-tricarboxylic acid;dihydrate
CID 70292833
2-[2-carboxy-5-(2-phenylethynyl)phenyl]-4-(2-phenylethynyl)benzoic acid
CID 22140199
3-[3-carboxy-5-(2-phenylethynyl)phenyl]-5-(2-phenylethynyl)benzoic acid
CID 22140195

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,5-dicarboxyphenyl)ethynyl]phthalic acid?
The IUPAC name of 4-[2-(3,5-dicarboxyphenyl)ethynyl]phthalic acid (CID 139987206) is 4-[2-(3,5-dicarboxyphenyl)ethynyl]phthalic acid.
What is the SMILES notation for 4-[2-(3,5-dicarboxyphenyl)ethynyl]phthalic acid?
The canonical SMILES for 4-[2-(3,5-dicarboxyphenyl)ethynyl]phthalic acid is O=C(O)c1cc(C#Cc2ccc(C(=O)O)c(C(=O)O)c2)cc(C(=O)O)c1.
What is the InChIKey of 4-[2-(3,5-dicarboxyphenyl)ethynyl]phthalic acid?
The InChIKey is VXACRMXXAIPJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10O8/c19-15(20)11-5-10(6-12(8-11)16(21)22)2-1-9-3-4-13(17(23)24)14(7-9)18(25)26/h3-8H,(H,19,20)(H,21,22)(H,23,24)(H,25,26).
What are the key properties of 4-[2-(3,5-dicarboxyphenyl)ethynyl]phthalic acid?
4-[2-(3,5-dicarboxyphenyl)ethynyl]phthalic acid has a molecular weight of 354.27 g/mol, XLogP of 1.88, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,5-dicarboxyphenyl)ethynyl]phthalic acid is sourced from PubChem (CID 139987206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).