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

C36H20O16 — CID 146344853

IUPAC4-[2-(3,4-dicarboxyphenyl)ethynyl]phthalic acid
SMILESO=C(O)c1ccc(C#Cc2ccc(C(=O)O)c(C(=O)O)c2)cc1C(=O)O.O=C(O)c1ccc(C#Cc2ccc(C(=O)O)c(C(=O)O)c2)cc1C(=O)O
InChIInChI=1S/2C18H10O8/c2*19-15(20)11-5-3-9(7-13(11)17(23)24)1-2-10-4-6-12(16(21)22)14(8-10)18(25)26/h2*3-8H,(H,19,20)(H,21,22)(H,23,24)(H,25,26)
InChIKeySQBWQXIHXDLVQK-UHFFFAOYSA-N
MW708.54 g/mol
LogP3.76
Rot. Bonds8

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

4-[2-(3,4-dicarboxyphenyl)ethynyl]phthalic acid (PubChem CID 146344853) has the molecular formula C36H20O16 and a molecular weight of 708.54 g/mol. Its IUPAC name is 4-[2-(3,4-dicarboxyphenyl)ethynyl]phthalic acid.

Molecular Properties

Compound Name4-[2-(3,4-dicarboxyphenyl)ethynyl]phthalic acid
PubChem CID146344853
Molecular FormulaC36H20O16
Molecular Weight708.54 g/mol
Exact Mass708.08
IUPAC Name4-[2-(3,4-dicarboxyphenyl)ethynyl]phthalic acid
SMILESO=C(O)c1ccc(C#Cc2ccc(C(=O)O)c(C(=O)O)c2)cc1C(=O)O.O=C(O)c1ccc(C#Cc2ccc(C(=O)O)c(C(=O)O)c2)cc1C(=O)O
InChIInChI=1S/2C18H10O8/c2*19-15(20)11-5-3-9(7-13(11)17(23)24)1-2-10-4-6-12(16(21)22)14(8-10)18(25)26/h2*3-8H,(H,19,20)(H,21,22)(H,23,24)(H,25,26)
InChIKeySQBWQXIHXDLVQK-UHFFFAOYSA-N
XLogP3.76
TPSA298.40 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.54
LogP ≤ 53.76
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(3,5-dicarboxyphenyl)ethynyl]phthalic acid
CID 139987206
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
4-[2-(cyclohexen-1-yl)ethynyl]phthalic acid
CID 24823169
2-[2-carboxy-5-(2-phenylethynyl)phenyl]-4-(2-phenylethynyl)benzoic acid
CID 22140199
4-[4-(4-carboxy-3-methylphenyl)buta-1,3-diynyl]-2-methylbenzoic acid
CID 19870017
benzene-1,2,4,5-tetracarboxylic acid;lanthanum
CID 157172767
4-[3-(2-phenylethynyl)phenoxy]phthalic acid
CID 18624391
benzene-1,2,4,5-tetracarboxylic acid;phthalic acid
CID 174433443
potassium;benzene-1,2,4,5-tetracarboxylic acid;hydride
CID 174674645
benzene-1,2,4,5-tetracarboxylic acid;ethene
CID 69404870

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dicarboxyphenyl)ethynyl]phthalic acid?
The IUPAC name of 4-[2-(3,4-dicarboxyphenyl)ethynyl]phthalic acid (CID 146344853) is 4-[2-(3,4-dicarboxyphenyl)ethynyl]phthalic acid.
What is the SMILES notation for 4-[2-(3,4-dicarboxyphenyl)ethynyl]phthalic acid?
The canonical SMILES for 4-[2-(3,4-dicarboxyphenyl)ethynyl]phthalic acid is O=C(O)c1ccc(C#Cc2ccc(C(=O)O)c(C(=O)O)c2)cc1C(=O)O.O=C(O)c1ccc(C#Cc2ccc(C(=O)O)c(C(=O)O)c2)cc1C(=O)O.
What is the InChIKey of 4-[2-(3,4-dicarboxyphenyl)ethynyl]phthalic acid?
The InChIKey is SQBWQXIHXDLVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H10O8/c2*19-15(20)11-5-3-9(7-13(11)17(23)24)1-2-10-4-6-12(16(21)22)14(8-10)18(25)26/h2*3-8H,(H,19,20)(H,21,22)(H,23,24)(H,25,26).
What are the key properties of 4-[2-(3,4-dicarboxyphenyl)ethynyl]phthalic acid?
4-[2-(3,4-dicarboxyphenyl)ethynyl]phthalic acid has a molecular weight of 708.54 g/mol, XLogP of 3.76, 8 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dicarboxyphenyl)ethynyl]phthalic acid is sourced from PubChem (CID 146344853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).