2-[2-[2-(2-chlorophenyl)ethynyl]-4-methylphenoxy]acetic acid

C17H13ClO3 — CID 56595315

IUPAC2-[2-[2-(2-chlorophenyl)ethynyl]-4-methylphenoxy]acetic acid
SMILESCc1ccc(OCC(=O)O)c(C#Cc2ccccc2Cl)c1
InChIInChI=1S/C17H13ClO3/c1-12-6-9-16(21-11-17(19)20)14(10-12)8-7-13-4-2-3-5-15(13)18/h2-6,9-10H,11H2,1H3,(H,19,20)
InChIKeyLGRNLUDCAMAJQH-UHFFFAOYSA-N
MW300.74 g/mol
LogP3.51
Rot. Bonds3

About 2-[2-[2-(2-chlorophenyl)ethynyl]-4-methylphenoxy]acetic acid

2-[2-[2-(2-chlorophenyl)ethynyl]-4-methylphenoxy]acetic acid (PubChem CID 56595315) has the molecular formula C17H13ClO3 and a molecular weight of 300.74 g/mol. Its IUPAC name is 2-[2-[2-(2-chlorophenyl)ethynyl]-4-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[2-(2-chlorophenyl)ethynyl]-4-methylphenoxy]acetic acid
PubChem CID56595315
Molecular FormulaC17H13ClO3
Molecular Weight300.74 g/mol
Exact Mass300.06
IUPAC Name2-[2-[2-(2-chlorophenyl)ethynyl]-4-methylphenoxy]acetic acid
SMILESCc1ccc(OCC(=O)O)c(C#Cc2ccccc2Cl)c1
InChIInChI=1S/C17H13ClO3/c1-12-6-9-16(21-11-17(19)20)14(10-12)8-7-13-4-2-3-5-15(13)18/h2-6,9-10H,11H2,1H3,(H,19,20)
InChIKeyLGRNLUDCAMAJQH-UHFFFAOYSA-N
XLogP3.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-[2-[2-(2-chlorophenyl)ethynyl]-4-methylphenoxy]acetic acid?
The IUPAC name of 2-[2-[2-(2-chlorophenyl)ethynyl]-4-methylphenoxy]acetic acid (CID 56595315) is 2-[2-[2-(2-chlorophenyl)ethynyl]-4-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-[2-(2-chlorophenyl)ethynyl]-4-methylphenoxy]acetic acid?
The canonical SMILES for 2-[2-[2-(2-chlorophenyl)ethynyl]-4-methylphenoxy]acetic acid is Cc1ccc(OCC(=O)O)c(C#Cc2ccccc2Cl)c1.
What is the InChIKey of 2-[2-[2-(2-chlorophenyl)ethynyl]-4-methylphenoxy]acetic acid?
The InChIKey is LGRNLUDCAMAJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClO3/c1-12-6-9-16(21-11-17(19)20)14(10-12)8-7-13-4-2-3-5-15(13)18/h2-6,9-10H,11H2,1H3,(H,19,20).
What are the key properties of 2-[2-[2-(2-chlorophenyl)ethynyl]-4-methylphenoxy]acetic acid?
2-[2-[2-(2-chlorophenyl)ethynyl]-4-methylphenoxy]acetic acid has a molecular weight of 300.74 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-chlorophenyl)ethynyl]-4-methylphenoxy]acetic acid is sourced from PubChem (CID 56595315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).