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

C24H18O2 — CID 54179556

IUPAC4-[4-[2-(3-methylphenyl)phenyl]but-3-en-1-ynyl]benzoic acid
SMILESCc1cccc(-c2ccccc2C=CC#Cc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C24H18O2/c1-18-7-6-11-22(17-18)23-12-5-4-10-20(23)9-3-2-8-19-13-15-21(16-14-19)24(25)26/h3-7,9-17H,1H3,(H,25,26)
InChIKeyPAVSEIOUSPZDRY-UHFFFAOYSA-N
MW338.41 g/mol
LogP5.43
Rot. Bonds3

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

4-[4-[2-(3-methylphenyl)phenyl]but-3-en-1-ynyl]benzoic acid (PubChem CID 54179556) has the molecular formula C24H18O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 4-[4-[2-(3-methylphenyl)phenyl]but-3-en-1-ynyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[2-(3-methylphenyl)phenyl]but-3-en-1-ynyl]benzoic acid
PubChem CID54179556
Molecular FormulaC24H18O2
Molecular Weight338.41 g/mol
Exact Mass338.13
IUPAC Name4-[4-[2-(3-methylphenyl)phenyl]but-3-en-1-ynyl]benzoic acid
SMILESCc1cccc(-c2ccccc2C=CC#Cc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C24H18O2/c1-18-7-6-11-22(17-18)23-12-5-4-10-20(23)9-3-2-8-19-13-15-21(16-14-19)24(25)26/h3-7,9-17H,1H3,(H,25,26)
InChIKeyPAVSEIOUSPZDRY-UHFFFAOYSA-N
XLogP5.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.41
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[2-(3-hydroxyphenyl)phenyl]but-3-en-1-ynyl]benzoic acid
CID 54458635
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
4-[4-[2-methoxy-6-(4-methylphenyl)phenyl]but-3-en-1-ynyl]benzoic acid
CID 54373356
methyl 5-[(E)-4-[2-(4-methylphenyl)phenyl]but-3-en-1-ynyl]pyridine-2-carboxylate
CID 22125784
methyl 3-hydroxy-4-[4-[2-(4-methylphenyl)phenyl]but-3-en-1-ynyl]benzoate
CID 54156061
4-fluoro-3-(3-methylphenyl)benzoic acid
CID 52984086
methyl 6-[(E)-4-[2-(4-methylphenyl)phenyl]but-3-en-1-ynyl]pyridine-3-carboxylate
CID 22125953
3-methylbenzoic acid
CID 7418
(E)-3-[2-(3-methoxycarbonylphenyl)phenyl]prop-2-enoic acid
CID 170872377
4-[(E)-2-(2-naphthalen-2-ylphenyl)ethenyl]benzoic acid
CID 22400857
1-(3-methylphenyl)-3-phenylprop-2-yn-1-one
CID 12660273

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(3-methylphenyl)phenyl]but-3-en-1-ynyl]benzoic acid?
The IUPAC name of 4-[4-[2-(3-methylphenyl)phenyl]but-3-en-1-ynyl]benzoic acid (CID 54179556) is 4-[4-[2-(3-methylphenyl)phenyl]but-3-en-1-ynyl]benzoic acid.
What is the SMILES notation for 4-[4-[2-(3-methylphenyl)phenyl]but-3-en-1-ynyl]benzoic acid?
The canonical SMILES for 4-[4-[2-(3-methylphenyl)phenyl]but-3-en-1-ynyl]benzoic acid is Cc1cccc(-c2ccccc2C=CC#Cc2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[4-[2-(3-methylphenyl)phenyl]but-3-en-1-ynyl]benzoic acid?
The InChIKey is PAVSEIOUSPZDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18O2/c1-18-7-6-11-22(17-18)23-12-5-4-10-20(23)9-3-2-8-19-13-15-21(16-14-19)24(25)26/h3-7,9-17H,1H3,(H,25,26).
What are the key properties of 4-[4-[2-(3-methylphenyl)phenyl]but-3-en-1-ynyl]benzoic acid?
4-[4-[2-(3-methylphenyl)phenyl]but-3-en-1-ynyl]benzoic acid has a molecular weight of 338.41 g/mol, XLogP of 5.43, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(3-methylphenyl)phenyl]but-3-en-1-ynyl]benzoic acid is sourced from PubChem (CID 54179556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).