4-[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]oxane

C15H17ClO2 — CID 83135190

IUPAC4-[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]oxane
SMILESCc1cc(OC2CCOCC2)ccc1C#CCCl
InChIInChI=1S/C15H17ClO2/c1-12-11-15(5-4-13(12)3-2-8-16)18-14-6-9-17-10-7-14/h4-5,11,14H,6-10H2,1H3
InChIKeyUUOBDXGNZCGOHL-UHFFFAOYSA-N
MW264.75 g/mol
LogP3.14
Rot. Bonds2

About 4-[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]oxane

4-[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]oxane (PubChem CID 83135190) has the molecular formula C15H17ClO2 and a molecular weight of 264.75 g/mol. Its IUPAC name is 4-[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]oxane.

Molecular Properties

Compound Name4-[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]oxane
PubChem CID83135190
Molecular FormulaC15H17ClO2
Molecular Weight264.75 g/mol
Exact Mass264.09
IUPAC Name4-[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]oxane
SMILESCc1cc(OC2CCOCC2)ccc1C#CCCl
InChIInChI=1S/C15H17ClO2/c1-12-11-15(5-4-13(12)3-2-8-16)18-14-6-9-17-10-7-14/h4-5,11,14H,6-10H2,1H3
InChIKeyUUOBDXGNZCGOHL-UHFFFAOYSA-N
XLogP3.14
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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

3-[4-(4-chlorobut-1-ynyl)-3-methylphenoxy]oxolane
CID 83134329
1-(4-chlorobut-1-ynyl)-4-cyclopentyloxy-2-methylbenzene
CID 83134964
4-[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]oxane
CID 63935497
4-(4-cyclohexyloxy-2-methylphenyl)but-3-yn-1-ol
CID 83134165
3-[2-fluoro-4-(oxan-4-yloxy)phenyl]prop-2-yn-1-ol
CID 65203029
3-[4-(3-chloroprop-1-ynyl)phenoxy]oxolane
CID 63563998
1-(3-chloroprop-1-ynyl)-2-methyl-4-octoxybenzene
CID 83134397
2-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]-4-methylmorpholine
CID 83134872
1-(3-chloroprop-1-ynyl)-4-(3-ethoxypropoxy)-2-methylbenzene
CID 83134400
1-(3-chloroprop-1-ynyl)-4-(3-ethylcyclohexyl)oxy-2-fluorobenzene
CID 65202199
1,2-dichloro-4-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]benzene
CID 83137539
1-(3-chloroprop-1-ynyl)-4-[2-(3-methoxypropoxy)ethoxy]-2-methylbenzene
CID 103181825

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]oxane?
The IUPAC name of 4-[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]oxane (CID 83135190) is 4-[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]oxane.
What is the SMILES notation for 4-[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]oxane?
The canonical SMILES for 4-[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]oxane is Cc1cc(OC2CCOCC2)ccc1C#CCCl.
What is the InChIKey of 4-[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]oxane?
The InChIKey is UUOBDXGNZCGOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClO2/c1-12-11-15(5-4-13(12)3-2-8-16)18-14-6-9-17-10-7-14/h4-5,11,14H,6-10H2,1H3.
What are the key properties of 4-[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]oxane?
4-[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]oxane has a molecular weight of 264.75 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]oxane is sourced from PubChem (CID 83135190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).