3-[2-(3-carboxyphenyl)ethynyl]phthalic acid

C17H10O6 — CID 139987229

IUPAC3-[2-(3-carboxyphenyl)ethynyl]phthalic acid
SMILESO=C(O)c1cccc(C#Cc2cccc(C(=O)O)c2C(=O)O)c1
InChIInChI=1S/C17H10O6/c18-15(19)12-5-1-3-10(9-12)7-8-11-4-2-6-13(16(20)21)14(11)17(22)23/h1-6,9H,(H,18,19)(H,20,21)(H,22,23)
InChIKeyFOAKHDZURQJDHR-UHFFFAOYSA-N
MW310.26 g/mol
LogP2.18
Rot. Bonds3

About 3-[2-(3-carboxyphenyl)ethynyl]phthalic acid

3-[2-(3-carboxyphenyl)ethynyl]phthalic acid (PubChem CID 139987229) has the molecular formula C17H10O6 and a molecular weight of 310.26 g/mol. Its IUPAC name is 3-[2-(3-carboxyphenyl)ethynyl]phthalic acid.

Molecular Properties

Compound Name3-[2-(3-carboxyphenyl)ethynyl]phthalic acid
PubChem CID139987229
Molecular FormulaC17H10O6
Molecular Weight310.26 g/mol
Exact Mass310.05
IUPAC Name3-[2-(3-carboxyphenyl)ethynyl]phthalic acid
SMILESO=C(O)c1cccc(C#Cc2cccc(C(=O)O)c2C(=O)O)c1
InChIInChI=1S/C17H10O6/c18-15(19)12-5-1-3-10(9-12)7-8-11-4-2-6-13(16(20)21)14(11)17(22)23/h1-6,9H,(H,18,19)(H,20,21)(H,22,23)
InChIKeyFOAKHDZURQJDHR-UHFFFAOYSA-N
XLogP2.18
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.26
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2-[2-(2-cyanophenyl)ethynyl]phenyl]ethynyl]benzoic acid
CID 71419192
3-(3-hydroxybut-1-ynyl)benzoic acid
CID 122242557
2-[2-(3-fluorophenyl)ethynyl]benzoic acid
CID 101430061
3-(3-sulfanylprop-1-ynyl)benzoic acid
CID 169486382
2-amino-6-[2-(3-amino-5-carboxyphenyl)ethynyl]benzoic acid
CID 141225689
3-ethynylbenzoic acid
CID 15897047
3-(azanylidyne(113C)methyl)(13C)benzoic acid
CID 76973042
2-[2-[2-(3-phenylphenyl)ethynyl]phenyl]terephthalic acid
CID 22140305
3-(4-carboxybut-1-ynyl)benzoic acid
CID 11031303
3-[2-[2-amino-3-[2-(3-carboxyphenyl)ethynyl]-5-propan-2-ylphenyl]ethynyl]benzoic acid
CID 46835128
3-cyanobenzoic acid;silver
CID 88821173
2-amino-3-(2-phenylethynyl)benzoic acid
CID 79400751

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-carboxyphenyl)ethynyl]phthalic acid?
The IUPAC name of 3-[2-(3-carboxyphenyl)ethynyl]phthalic acid (CID 139987229) is 3-[2-(3-carboxyphenyl)ethynyl]phthalic acid.
What is the SMILES notation for 3-[2-(3-carboxyphenyl)ethynyl]phthalic acid?
The canonical SMILES for 3-[2-(3-carboxyphenyl)ethynyl]phthalic acid is O=C(O)c1cccc(C#Cc2cccc(C(=O)O)c2C(=O)O)c1.
What is the InChIKey of 3-[2-(3-carboxyphenyl)ethynyl]phthalic acid?
The InChIKey is FOAKHDZURQJDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10O6/c18-15(19)12-5-1-3-10(9-12)7-8-11-4-2-6-13(16(20)21)14(11)17(22)23/h1-6,9H,(H,18,19)(H,20,21)(H,22,23).
What are the key properties of 3-[2-(3-carboxyphenyl)ethynyl]phthalic acid?
3-[2-(3-carboxyphenyl)ethynyl]phthalic acid has a molecular weight of 310.26 g/mol, XLogP of 2.18, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-carboxyphenyl)ethynyl]phthalic acid is sourced from PubChem (CID 139987229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).