3-[4-(4-chlorobut-1-ynyl)-3-methylphenoxy]oxolane

C15H17ClO2 — CID 83134329

IUPAC3-[4-(4-chlorobut-1-ynyl)-3-methylphenoxy]oxolane
SMILESCc1cc(OC2CCOC2)ccc1C#CCCCl
InChIInChI=1S/C15H17ClO2/c1-12-10-14(18-15-7-9-17-11-15)6-5-13(12)4-2-3-8-16/h5-6,10,15H,3,7-9,11H2,1H3
InChIKeyZWLXIOQSETVFBB-UHFFFAOYSA-N
MW264.75 g/mol
LogP3.14
Rot. Bonds3

About 3-[4-(4-chlorobut-1-ynyl)-3-methylphenoxy]oxolane

3-[4-(4-chlorobut-1-ynyl)-3-methylphenoxy]oxolane (PubChem CID 83134329) has the molecular formula C15H17ClO2 and a molecular weight of 264.75 g/mol. Its IUPAC name is 3-[4-(4-chlorobut-1-ynyl)-3-methylphenoxy]oxolane.

Molecular Properties

Compound Name3-[4-(4-chlorobut-1-ynyl)-3-methylphenoxy]oxolane
PubChem CID83134329
Molecular FormulaC15H17ClO2
Molecular Weight264.75 g/mol
Exact Mass264.09
IUPAC Name3-[4-(4-chlorobut-1-ynyl)-3-methylphenoxy]oxolane
SMILESCc1cc(OC2CCOC2)ccc1C#CCCCl
InChIInChI=1S/C15H17ClO2/c1-12-10-14(18-15-7-9-17-11-15)6-5-13(12)4-2-3-8-16/h5-6,10,15H,3,7-9,11H2,1H3
InChIKeyZWLXIOQSETVFBB-UHFFFAOYSA-N
XLogP3.14
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.75
LogP ≤ 53.14
H-Bond Donors ≤ 50
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

1-(4-chlorobut-1-ynyl)-4-cyclopentyloxy-2-methylbenzene
CID 83134964
4-[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]oxane
CID 83135190
(3R)-3-(4-fluoro-3-methylphenoxy)oxolane
CID 170235553
(3R)-3-(4-bromo-3-methylphenoxy)oxolane
CID 138986690
1-(4-chlorobut-1-ynyl)-4-(cyclohexylmethoxy)-2-methylbenzene
CID 83134803
4-(4-cyclohexyloxy-2-methylphenyl)but-3-yn-1-ol
CID 83134165
3-[4-(3-chloroprop-1-ynyl)phenoxy]oxolane
CID 63563998
1-(4-chlorobut-1-ynyl)-4-(ethoxymethoxy)-2-methylbenzene
CID 83135043
1-(4-chlorobut-1-ynyl)-2,4-dimethylbenzene
CID 60799689
1-(4-chlorobut-1-ynyl)-2-methyl-4-pentan-2-yloxybenzene
CID 114012779
4-[3-methyl-4-(oxolan-3-yloxy)phenyl]but-3-yn-1-ol
CID 63563810
3-(4-fluoro-3-methylphenoxy)oxane
CID 107137923

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorobut-1-ynyl)-3-methylphenoxy]oxolane?
The IUPAC name of 3-[4-(4-chlorobut-1-ynyl)-3-methylphenoxy]oxolane (CID 83134329) is 3-[4-(4-chlorobut-1-ynyl)-3-methylphenoxy]oxolane.
What is the SMILES notation for 3-[4-(4-chlorobut-1-ynyl)-3-methylphenoxy]oxolane?
The canonical SMILES for 3-[4-(4-chlorobut-1-ynyl)-3-methylphenoxy]oxolane is Cc1cc(OC2CCOC2)ccc1C#CCCCl.
What is the InChIKey of 3-[4-(4-chlorobut-1-ynyl)-3-methylphenoxy]oxolane?
The InChIKey is ZWLXIOQSETVFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClO2/c1-12-10-14(18-15-7-9-17-11-15)6-5-13(12)4-2-3-8-16/h5-6,10,15H,3,7-9,11H2,1H3.
What are the key properties of 3-[4-(4-chlorobut-1-ynyl)-3-methylphenoxy]oxolane?
3-[4-(4-chlorobut-1-ynyl)-3-methylphenoxy]oxolane has a molecular weight of 264.75 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorobut-1-ynyl)-3-methylphenoxy]oxolane is sourced from PubChem (CID 83134329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).