2-[4-(4-chlorobut-1-ynyl)phenoxy]ethanol

C12H13ClO2 — CID 170468023

IUPAC2-[4-(4-chlorobut-1-ynyl)phenoxy]ethanol
SMILESOCCOc1ccc(C#CCCCl)cc1
InChIInChI=1S/C12H13ClO2/c13-8-2-1-3-11-4-6-12(7-5-11)15-10-9-14/h4-7,14H,2,8-10H2
InChIKeyAINLKZAJJQYFFF-UHFFFAOYSA-N
MW224.69 g/mol
LogP2.04
Rot. Bonds4

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

2-[4-(4-chlorobut-1-ynyl)phenoxy]ethanol (PubChem CID 170468023) has the molecular formula C12H13ClO2 and a molecular weight of 224.69 g/mol. Its IUPAC name is 2-[4-(4-chlorobut-1-ynyl)phenoxy]ethanol.

Molecular Properties

Compound Name2-[4-(4-chlorobut-1-ynyl)phenoxy]ethanol
PubChem CID170468023
Molecular FormulaC12H13ClO2
Molecular Weight224.69 g/mol
Exact Mass224.06
IUPAC Name2-[4-(4-chlorobut-1-ynyl)phenoxy]ethanol
SMILESOCCOc1ccc(C#CCCCl)cc1
InChIInChI=1S/C12H13ClO2/c13-8-2-1-3-11-4-6-12(7-5-11)15-10-9-14/h4-7,14H,2,8-10H2
InChIKeyAINLKZAJJQYFFF-UHFFFAOYSA-N
XLogP2.04
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 52.04
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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Related Compounds

4-(4-propoxyphenyl)but-3-yn-1-ol
CID 60800610
1-[3-[4-(4-chlorobut-1-ynyl)phenoxy]propyl]pyrrolidine
CID 61494281
4-[4-(4-chlorobut-1-ynyl)phenoxy]aniline
CID 170468687
4-[4-(2-ethoxyethoxy)phenyl]but-3-yn-1-ol
CID 60801474
CID 162335780
CID 162335780
1-[2-[4-(4-chlorobut-1-ynyl)phenoxy]ethyl]pyridin-2-one
CID 82899386
4-[4-(4-chlorophenoxy)phenyl]but-3-yn-1-ol
CID 21322277
4-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,2-dimethylbenzene
CID 63418429
4-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,2-difluorobenzene
CID 82914835
1,2-dichloro-3-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]benzene
CID 107309244
4-[4-[2-(3,3-dimethylbutoxy)ethoxy]phenyl]but-3-yn-1-ol
CID 66224702
2-[2-[4-(4-chlorobut-1-ynyl)phenoxy]ethyl]-1-methylpiperidine
CID 107913150

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorobut-1-ynyl)phenoxy]ethanol?
The IUPAC name of 2-[4-(4-chlorobut-1-ynyl)phenoxy]ethanol (CID 170468023) is 2-[4-(4-chlorobut-1-ynyl)phenoxy]ethanol.
What is the SMILES notation for 2-[4-(4-chlorobut-1-ynyl)phenoxy]ethanol?
The canonical SMILES for 2-[4-(4-chlorobut-1-ynyl)phenoxy]ethanol is OCCOc1ccc(C#CCCCl)cc1.
What is the InChIKey of 2-[4-(4-chlorobut-1-ynyl)phenoxy]ethanol?
The InChIKey is AINLKZAJJQYFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO2/c13-8-2-1-3-11-4-6-12(7-5-11)15-10-9-14/h4-7,14H,2,8-10H2.
What are the key properties of 2-[4-(4-chlorobut-1-ynyl)phenoxy]ethanol?
2-[4-(4-chlorobut-1-ynyl)phenoxy]ethanol has a molecular weight of 224.69 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorobut-1-ynyl)phenoxy]ethanol is sourced from PubChem (CID 170468023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).