4-[4-[2-(3-hydroxyphenyl)phenyl]but-3-en-1-ynyl]benzoic acid

C23H16O3 — CID 54458635

IUPAC4-[4-[2-(3-hydroxyphenyl)phenyl]but-3-en-1-ynyl]benzoic acid
SMILESO=C(O)c1ccc(C#CC=Cc2ccccc2-c2cccc(O)c2)cc1
InChIInChI=1S/C23H16O3/c24-21-10-5-9-20(16-21)22-11-4-3-8-18(22)7-2-1-6-17-12-14-19(15-13-17)23(25)26/h2-5,7-16,24H,(H,25,26)
InChIKeyWZZVTTFCVJMURB-UHFFFAOYSA-N
MW340.38 g/mol
LogP4.82
Rot. Bonds3

About 4-[4-[2-(3-hydroxyphenyl)phenyl]but-3-en-1-ynyl]benzoic acid

4-[4-[2-(3-hydroxyphenyl)phenyl]but-3-en-1-ynyl]benzoic acid (PubChem CID 54458635) has the molecular formula C23H16O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 4-[4-[2-(3-hydroxyphenyl)phenyl]but-3-en-1-ynyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[2-(3-hydroxyphenyl)phenyl]but-3-en-1-ynyl]benzoic acid
PubChem CID54458635
Molecular FormulaC23H16O3
Molecular Weight340.38 g/mol
Exact Mass340.11
IUPAC Name4-[4-[2-(3-hydroxyphenyl)phenyl]but-3-en-1-ynyl]benzoic acid
SMILESO=C(O)c1ccc(C#CC=Cc2ccccc2-c2cccc(O)c2)cc1
InChIInChI=1S/C23H16O3/c24-21-10-5-9-20(16-21)22-11-4-3-8-18(22)7-2-1-6-17-12-14-19(15-13-17)23(25)26/h2-5,7-16,24H,(H,25,26)
InChIKeyWZZVTTFCVJMURB-UHFFFAOYSA-N
XLogP4.82
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 54.82
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

4-[4-[2-(3-methylphenyl)phenyl]but-3-en-1-ynyl]benzoic acid
CID 54179556
methyl 4-[4-[2-(3-hydroxyphenyl)phenyl]but-3-en-1-ynyl]benzoate
CID 54445065
methyl 4-[4-[2-(3-methoxyphenyl)phenyl]but-3-en-1-ynyl]benzoate
CID 54210249
benzene-1,3-diol;benzoic acid
CID 53446063
4-[4-[2-methoxy-6-(4-methylphenyl)phenyl]but-3-en-1-ynyl]benzoic acid
CID 54373356
4-bromo-3-(3-hydroxyphenyl)benzoic acid
CID 115053012
4-[(E)-2-(2-naphthalen-2-ylphenyl)ethenyl]benzoic acid
CID 22400857
3-(2-hydroxyphenyl)benzoic acid;hydrochloride
CID 174448662
methyl 3-hydroxy-4-[4-[2-(4-methylphenyl)phenyl]but-3-en-1-ynyl]benzoate
CID 54156061
4-[(E)-5-fluoropent-3-en-1-ynyl]benzoic acid
CID 71303037
4-but-3-en-1-ynylbenzoic acid
CID 129168018
3-(3-hydroxyphenyl)-4-methoxybenzoic acid
CID 115045204

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(3-hydroxyphenyl)phenyl]but-3-en-1-ynyl]benzoic acid?
The IUPAC name of 4-[4-[2-(3-hydroxyphenyl)phenyl]but-3-en-1-ynyl]benzoic acid (CID 54458635) is 4-[4-[2-(3-hydroxyphenyl)phenyl]but-3-en-1-ynyl]benzoic acid.
What is the SMILES notation for 4-[4-[2-(3-hydroxyphenyl)phenyl]but-3-en-1-ynyl]benzoic acid?
The canonical SMILES for 4-[4-[2-(3-hydroxyphenyl)phenyl]but-3-en-1-ynyl]benzoic acid is O=C(O)c1ccc(C#CC=Cc2ccccc2-c2cccc(O)c2)cc1.
What is the InChIKey of 4-[4-[2-(3-hydroxyphenyl)phenyl]but-3-en-1-ynyl]benzoic acid?
The InChIKey is WZZVTTFCVJMURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16O3/c24-21-10-5-9-20(16-21)22-11-4-3-8-18(22)7-2-1-6-17-12-14-19(15-13-17)23(25)26/h2-5,7-16,24H,(H,25,26).
What are the key properties of 4-[4-[2-(3-hydroxyphenyl)phenyl]but-3-en-1-ynyl]benzoic acid?
4-[4-[2-(3-hydroxyphenyl)phenyl]but-3-en-1-ynyl]benzoic acid has a molecular weight of 340.38 g/mol, XLogP of 4.82, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(3-hydroxyphenyl)phenyl]but-3-en-1-ynyl]benzoic acid is sourced from PubChem (CID 54458635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).