2-[2-(4-chlorobut-1-ynyl)phenoxy]acetic acid

C12H11ClO3 — CID 170468289

IUPAC2-[2-(4-chlorobut-1-ynyl)phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1C#CCCCl
InChIInChI=1S/C12H11ClO3/c13-8-4-3-6-10-5-1-2-7-11(10)16-9-12(14)15/h1-2,5,7H,4,8-9H2,(H,14,15)
InChIKeyIMICMIFMOBYOFJ-UHFFFAOYSA-N
MW238.67 g/mol
LogP2.13
Rot. Bonds4

About 2-[2-(4-chlorobut-1-ynyl)phenoxy]acetic acid

2-[2-(4-chlorobut-1-ynyl)phenoxy]acetic acid (PubChem CID 170468289) has the molecular formula C12H11ClO3 and a molecular weight of 238.67 g/mol. Its IUPAC name is 2-[2-(4-chlorobut-1-ynyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(4-chlorobut-1-ynyl)phenoxy]acetic acid
PubChem CID170468289
Molecular FormulaC12H11ClO3
Molecular Weight238.67 g/mol
Exact Mass238.04
IUPAC Name2-[2-(4-chlorobut-1-ynyl)phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1C#CCCCl
InChIInChI=1S/C12H11ClO3/c13-8-4-3-6-10-5-1-2-7-11(10)16-9-12(14)15/h1-2,5,7H,4,8-9H2,(H,14,15)
InChIKeyIMICMIFMOBYOFJ-UHFFFAOYSA-N
XLogP2.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.67
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorobut-1-ynyl)phenoxy]acetic acid?
The IUPAC name of 2-[2-(4-chlorobut-1-ynyl)phenoxy]acetic acid (CID 170468289) is 2-[2-(4-chlorobut-1-ynyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-(4-chlorobut-1-ynyl)phenoxy]acetic acid?
The canonical SMILES for 2-[2-(4-chlorobut-1-ynyl)phenoxy]acetic acid is O=C(O)COc1ccccc1C#CCCCl.
What is the InChIKey of 2-[2-(4-chlorobut-1-ynyl)phenoxy]acetic acid?
The InChIKey is IMICMIFMOBYOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO3/c13-8-4-3-6-10-5-1-2-7-11(10)16-9-12(14)15/h1-2,5,7H,4,8-9H2,(H,14,15).
What are the key properties of 2-[2-(4-chlorobut-1-ynyl)phenoxy]acetic acid?
2-[2-(4-chlorobut-1-ynyl)phenoxy]acetic acid has a molecular weight of 238.67 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorobut-1-ynyl)phenoxy]acetic acid is sourced from PubChem (CID 170468289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).