3-[4-[2-(2-methylphenyl)ethynyl]phenyl]propanoic acid

C18H16O2 — CID 25150014

IUPAC3-[4-[2-(2-methylphenyl)ethynyl]phenyl]propanoic acid
SMILESCc1ccccc1C#Cc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C18H16O2/c1-14-4-2-3-5-17(14)12-10-15-6-8-16(9-7-15)11-13-18(19)20/h2-9H,11,13H2,1H3,(H,19,20)
InChIKeyFODHWOBAQBTTFS-UHFFFAOYSA-N
MW264.32 g/mol
LogP3.41
Rot. Bonds3

About 3-[4-[2-(2-methylphenyl)ethynyl]phenyl]propanoic acid

3-[4-[2-(2-methylphenyl)ethynyl]phenyl]propanoic acid (PubChem CID 25150014) has the molecular formula C18H16O2 and a molecular weight of 264.32 g/mol. Its IUPAC name is 3-[4-[2-(2-methylphenyl)ethynyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-(2-methylphenyl)ethynyl]phenyl]propanoic acid
PubChem CID25150014
Molecular FormulaC18H16O2
Molecular Weight264.32 g/mol
Exact Mass264.12
IUPAC Name3-[4-[2-(2-methylphenyl)ethynyl]phenyl]propanoic acid
SMILESCc1ccccc1C#Cc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C18H16O2/c1-14-4-2-3-5-17(14)12-10-15-6-8-16(9-7-15)11-13-18(19)20/h2-9H,11,13H2,1H3,(H,19,20)
InChIKeyFODHWOBAQBTTFS-UHFFFAOYSA-N
XLogP3.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2-methylphenyl)ethynyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[2-(2-methylphenyl)ethynyl]phenyl]propanoic acid (CID 25150014) is 3-[4-[2-(2-methylphenyl)ethynyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-(2-methylphenyl)ethynyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[2-(2-methylphenyl)ethynyl]phenyl]propanoic acid is Cc1ccccc1C#Cc1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-[2-(2-methylphenyl)ethynyl]phenyl]propanoic acid?
The InChIKey is FODHWOBAQBTTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O2/c1-14-4-2-3-5-17(14)12-10-15-6-8-16(9-7-15)11-13-18(19)20/h2-9H,11,13H2,1H3,(H,19,20).
What are the key properties of 3-[4-[2-(2-methylphenyl)ethynyl]phenyl]propanoic acid?
3-[4-[2-(2-methylphenyl)ethynyl]phenyl]propanoic acid has a molecular weight of 264.32 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2-methylphenyl)ethynyl]phenyl]propanoic acid is sourced from PubChem (CID 25150014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).