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

C18H15ClO2 — CID 71562423

IUPAC3-[4-[2-(4-chloro-2-methylphenyl)ethynyl]phenyl]propanoic acid
SMILESCc1cc(Cl)ccc1C#Cc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C18H15ClO2/c1-13-12-17(19)10-9-16(13)8-6-14-2-4-15(5-3-14)7-11-18(20)21/h2-5,9-10,12H,7,11H2,1H3,(H,20,21)
InChIKeyOKUIEMYUMHZGAO-UHFFFAOYSA-N
MW298.77 g/mol
LogP4.07
Rot. Bonds3

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

3-[4-[2-(4-chloro-2-methylphenyl)ethynyl]phenyl]propanoic acid (PubChem CID 71562423) has the molecular formula C18H15ClO2 and a molecular weight of 298.77 g/mol. Its IUPAC name is 3-[4-[2-(4-chloro-2-methylphenyl)ethynyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-(4-chloro-2-methylphenyl)ethynyl]phenyl]propanoic acid
PubChem CID71562423
Molecular FormulaC18H15ClO2
Molecular Weight298.77 g/mol
Exact Mass298.08
IUPAC Name3-[4-[2-(4-chloro-2-methylphenyl)ethynyl]phenyl]propanoic acid
SMILESCc1cc(Cl)ccc1C#Cc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C18H15ClO2/c1-13-12-17(19)10-9-16(13)8-6-14-2-4-15(5-3-14)7-11-18(20)21/h2-5,9-10,12H,7,11H2,1H3,(H,20,21)
InChIKeyOKUIEMYUMHZGAO-UHFFFAOYSA-N
XLogP4.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 54.07
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-(4-chloro-2-methylphenyl)ethynyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[2-(4-chloro-2-methylphenyl)ethynyl]phenyl]propanoic acid (CID 71562423) is 3-[4-[2-(4-chloro-2-methylphenyl)ethynyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-(4-chloro-2-methylphenyl)ethynyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[2-(4-chloro-2-methylphenyl)ethynyl]phenyl]propanoic acid is Cc1cc(Cl)ccc1C#Cc1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-[2-(4-chloro-2-methylphenyl)ethynyl]phenyl]propanoic acid?
The InChIKey is OKUIEMYUMHZGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClO2/c1-13-12-17(19)10-9-16(13)8-6-14-2-4-15(5-3-14)7-11-18(20)21/h2-5,9-10,12H,7,11H2,1H3,(H,20,21).
What are the key properties of 3-[4-[2-(4-chloro-2-methylphenyl)ethynyl]phenyl]propanoic acid?
3-[4-[2-(4-chloro-2-methylphenyl)ethynyl]phenyl]propanoic acid has a molecular weight of 298.77 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4-chloro-2-methylphenyl)ethynyl]phenyl]propanoic acid is sourced from PubChem (CID 71562423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).