3-(3-carboxyphenyl)-5-ethynylbenzoic acid

C16H10O4 — CID 139969699

IUPAC3-(3-carboxyphenyl)-5-ethynylbenzoic acid
SMILESC#Cc1cc(C(=O)O)cc(-c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C16H10O4/c1-2-10-6-13(9-14(7-10)16(19)20)11-4-3-5-12(8-11)15(17)18/h1,3-9H,(H,17,18)(H,19,20)
InChIKeyUCFPIWJQWNAHRC-UHFFFAOYSA-N
MW266.25 g/mol
LogP2.73
Rot. Bonds3

About 3-(3-carboxyphenyl)-5-ethynylbenzoic acid

3-(3-carboxyphenyl)-5-ethynylbenzoic acid (PubChem CID 139969699) has the molecular formula C16H10O4 and a molecular weight of 266.25 g/mol. Its IUPAC name is 3-(3-carboxyphenyl)-5-ethynylbenzoic acid.

Molecular Properties

Compound Name3-(3-carboxyphenyl)-5-ethynylbenzoic acid
PubChem CID139969699
Molecular FormulaC16H10O4
Molecular Weight266.25 g/mol
Exact Mass266.06
IUPAC Name3-(3-carboxyphenyl)-5-ethynylbenzoic acid
SMILESC#Cc1cc(C(=O)O)cc(-c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C16H10O4/c1-2-10-6-13(9-14(7-10)16(19)20)11-4-3-5-12(8-11)15(17)18/h1,3-9H,(H,17,18)(H,19,20)
InChIKeyUCFPIWJQWNAHRC-UHFFFAOYSA-N
XLogP2.73
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-ethynylbenzoic acid
CID 15897047
3-[3-(3-carboxyphenyl)phenyl]benzoic acid
CID 12023925
4-[3-(4-carboxyphenyl)-5-ethynylphenyl]benzoic acid
CID 22140387
3-(4-carboxyphenyl)benzoic acid
CID 11550488
3-[3-(3-carboxyphenyl)-5-methylphenyl]benzoic acid
CID 163197733
3-[3-carboxy-5-(2-phenylethynyl)phenyl]-5-(2-phenylethynyl)benzoic acid
CID 22140195
3-phenylbenzoic acid;4-phenylbenzoic acid
CID 161256783
5-[2-(3,5-diphenylphenyl)ethynyl]benzene-1,3-dicarboxylic acid
CID 175949462
3-(4-carboxyphenyl)benzoic acid;ethane
CID 144908404
3-(2,6-dimethyl-4-pyridinyl)benzoic acid
CID 22317581
benzene;5-(3,5-dicarboxyphenyl)benzene-1,3-dicarboxylic acid
CID 175078023
3-(4-chlorophenyl)benzoic acid
CID 2757419

Frequently Asked Questions

What is the IUPAC name of 3-(3-carboxyphenyl)-5-ethynylbenzoic acid?
The IUPAC name of 3-(3-carboxyphenyl)-5-ethynylbenzoic acid (CID 139969699) is 3-(3-carboxyphenyl)-5-ethynylbenzoic acid.
What is the SMILES notation for 3-(3-carboxyphenyl)-5-ethynylbenzoic acid?
The canonical SMILES for 3-(3-carboxyphenyl)-5-ethynylbenzoic acid is C#Cc1cc(C(=O)O)cc(-c2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-(3-carboxyphenyl)-5-ethynylbenzoic acid?
The InChIKey is UCFPIWJQWNAHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O4/c1-2-10-6-13(9-14(7-10)16(19)20)11-4-3-5-12(8-11)15(17)18/h1,3-9H,(H,17,18)(H,19,20).
What are the key properties of 3-(3-carboxyphenyl)-5-ethynylbenzoic acid?
3-(3-carboxyphenyl)-5-ethynylbenzoic acid has a molecular weight of 266.25 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-carboxyphenyl)-5-ethynylbenzoic acid is sourced from PubChem (CID 139969699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).