4-(4-carboxyphenoxy)-3-(2-phenylethynyl)benzoic acid

C22H14O5 — CID 139997179

IUPAC4-(4-carboxyphenoxy)-3-(2-phenylethynyl)benzoic acid
SMILESO=C(O)c1ccc(Oc2ccc(C(=O)O)cc2C#Cc2ccccc2)cc1
InChIInChI=1S/C22H14O5/c23-21(24)16-8-11-19(12-9-16)27-20-13-10-18(22(25)26)14-17(20)7-6-15-4-2-1-3-5-15/h1-5,8-14H,(H,23,24)(H,25,26)
InChIKeyVEZDCZGAELIYAJ-UHFFFAOYSA-N
MW358.35 g/mol
LogP4.28
Rot. Bonds4

About 4-(4-carboxyphenoxy)-3-(2-phenylethynyl)benzoic acid

4-(4-carboxyphenoxy)-3-(2-phenylethynyl)benzoic acid (PubChem CID 139997179) has the molecular formula C22H14O5 and a molecular weight of 358.35 g/mol. Its IUPAC name is 4-(4-carboxyphenoxy)-3-(2-phenylethynyl)benzoic acid.

Molecular Properties

Compound Name4-(4-carboxyphenoxy)-3-(2-phenylethynyl)benzoic acid
PubChem CID139997179
Molecular FormulaC22H14O5
Molecular Weight358.35 g/mol
Exact Mass358.08
IUPAC Name4-(4-carboxyphenoxy)-3-(2-phenylethynyl)benzoic acid
SMILESO=C(O)c1ccc(Oc2ccc(C(=O)O)cc2C#Cc2ccccc2)cc1
InChIInChI=1S/C22H14O5/c23-21(24)16-8-11-19(12-9-16)27-20-13-10-18(22(25)26)14-17(20)7-6-15-4-2-1-3-5-15/h1-5,8-14H,(H,23,24)(H,25,26)
InChIKeyVEZDCZGAELIYAJ-UHFFFAOYSA-N
XLogP4.28
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4-diphenoxybenzoic acid
CID 70590459
3-amino-4-(4-carboxyphenoxy)benzoic acid
CID 54426236
1,2-bis[4-[2-[2-[3,5-bis(2-phenylethynyl)phenyl]-2-oxoacetyl]phenoxy]phenyl]ethane-1,2-dione
CID 87632403
4-benzoyl-3-(4-carboxyphenoxy)benzoic acid
CID 70204414
4-phenoxybenzoic acid;hydrochloride
CID 70385625
1,5-bis(4-methylphenoxy)-2,4-bis(2-phenylethynyl)benzene
CID 71734446
4-[4-[4-(4-carboxyphenoxy)phenoxy]phenoxy]benzoic acid
CID 14177974
[4-[3-[4-[4-[3-(2-phenylethynyl)phenoxy]benzoyl]phenoxy]phenoxy]phenyl]-[4-[4-[2-[3-[4-[4-[3-(2-phenylethynyl)phenoxy]benzoyl]phenoxy]phenyl]ethynyl]phenoxy]phenyl]methanone
CID 59782555
4-[2-[2-[2-(4-carboxyphenyl)ethynyl]-4,5-dimethoxyphenyl]ethynyl]benzoic acid
CID 102265510
5-[3-(2-phenylethynyl)phenoxy]benzene-1,3-dicarboxylic acid
CID 67519915
4-(4-cyanophenoxy)-3-methylbenzoic acid
CID 55040112
benzene-1,2-diamine;4-(3,4-dicyanophenoxy)benzoic acid
CID 174727909

Frequently Asked Questions

What is the IUPAC name of 4-(4-carboxyphenoxy)-3-(2-phenylethynyl)benzoic acid?
The IUPAC name of 4-(4-carboxyphenoxy)-3-(2-phenylethynyl)benzoic acid (CID 139997179) is 4-(4-carboxyphenoxy)-3-(2-phenylethynyl)benzoic acid.
What is the SMILES notation for 4-(4-carboxyphenoxy)-3-(2-phenylethynyl)benzoic acid?
The canonical SMILES for 4-(4-carboxyphenoxy)-3-(2-phenylethynyl)benzoic acid is O=C(O)c1ccc(Oc2ccc(C(=O)O)cc2C#Cc2ccccc2)cc1.
What is the InChIKey of 4-(4-carboxyphenoxy)-3-(2-phenylethynyl)benzoic acid?
The InChIKey is VEZDCZGAELIYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14O5/c23-21(24)16-8-11-19(12-9-16)27-20-13-10-18(22(25)26)14-17(20)7-6-15-4-2-1-3-5-15/h1-5,8-14H,(H,23,24)(H,25,26).
What are the key properties of 4-(4-carboxyphenoxy)-3-(2-phenylethynyl)benzoic acid?
4-(4-carboxyphenoxy)-3-(2-phenylethynyl)benzoic acid has a molecular weight of 358.35 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-carboxyphenoxy)-3-(2-phenylethynyl)benzoic acid is sourced from PubChem (CID 139997179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).