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

C18H16O3 — CID 58319142

IUPAC3-[4-[2-[2-(hydroxymethyl)phenyl]ethynyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(C#Cc2ccccc2CO)cc1
InChIInChI=1S/C18H16O3/c19-13-17-4-2-1-3-16(17)11-9-14-5-7-15(8-6-14)10-12-18(20)21/h1-8,19H,10,12-13H2,(H,20,21)
InChIKeyBGYHRAMMUCXREZ-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.60
Rot. Bonds4

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

3-[4-[2-[2-(hydroxymethyl)phenyl]ethynyl]phenyl]propanoic acid (PubChem CID 58319142) has the molecular formula C18H16O3 and a molecular weight of 280.32 g/mol. Its IUPAC name is 3-[4-[2-[2-(hydroxymethyl)phenyl]ethynyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-[2-(hydroxymethyl)phenyl]ethynyl]phenyl]propanoic acid
PubChem CID58319142
Molecular FormulaC18H16O3
Molecular Weight280.32 g/mol
Exact Mass280.11
IUPAC Name3-[4-[2-[2-(hydroxymethyl)phenyl]ethynyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(C#Cc2ccccc2CO)cc1
InChIInChI=1S/C18H16O3/c19-13-17-4-2-1-3-16(17)11-9-14-5-7-15(8-6-14)10-12-18(20)21/h1-8,19H,10,12-13H2,(H,20,21)
InChIKeyBGYHRAMMUCXREZ-UHFFFAOYSA-N
XLogP2.60
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[4-[2-[2-(hydroxymethyl)phenyl]ethynyl]phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[2-(hydroxymethyl)phenyl]ethynyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[2-[2-(hydroxymethyl)phenyl]ethynyl]phenyl]propanoic acid (CID 58319142) is 3-[4-[2-[2-(hydroxymethyl)phenyl]ethynyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-[2-(hydroxymethyl)phenyl]ethynyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[2-[2-(hydroxymethyl)phenyl]ethynyl]phenyl]propanoic acid is O=C(O)CCc1ccc(C#Cc2ccccc2CO)cc1.
What is the InChIKey of 3-[4-[2-[2-(hydroxymethyl)phenyl]ethynyl]phenyl]propanoic acid?
The InChIKey is BGYHRAMMUCXREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O3/c19-13-17-4-2-1-3-16(17)11-9-14-5-7-15(8-6-14)10-12-18(20)21/h1-8,19H,10,12-13H2,(H,20,21).
What are the key properties of 3-[4-[2-[2-(hydroxymethyl)phenyl]ethynyl]phenyl]propanoic acid?
3-[4-[2-[2-(hydroxymethyl)phenyl]ethynyl]phenyl]propanoic acid has a molecular weight of 280.32 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[2-(hydroxymethyl)phenyl]ethynyl]phenyl]propanoic acid is sourced from PubChem (CID 58319142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).