3-[[2-(3-chloroprop-1-ynyl)phenoxy]methyl]oxolane

C14H15ClO2 — CID 54977448

IUPAC3-[[2-(3-chloroprop-1-ynyl)phenoxy]methyl]oxolane
SMILESClCC#Cc1ccccc1OCC1CCOC1
InChIInChI=1S/C14H15ClO2/c15-8-3-5-13-4-1-2-6-14(13)17-11-12-7-9-16-10-12/h1-2,4,6,12H,7-11H2
InChIKeyVBPMFSTWGAHTRV-UHFFFAOYSA-N
MW250.72 g/mol
LogP2.69
Rot. Bonds3

About 3-[[2-(3-chloroprop-1-ynyl)phenoxy]methyl]oxolane

3-[[2-(3-chloroprop-1-ynyl)phenoxy]methyl]oxolane (PubChem CID 54977448) has the molecular formula C14H15ClO2 and a molecular weight of 250.72 g/mol. Its IUPAC name is 3-[[2-(3-chloroprop-1-ynyl)phenoxy]methyl]oxolane.

Molecular Properties

Compound Name3-[[2-(3-chloroprop-1-ynyl)phenoxy]methyl]oxolane
PubChem CID54977448
Molecular FormulaC14H15ClO2
Molecular Weight250.72 g/mol
Exact Mass250.08
IUPAC Name3-[[2-(3-chloroprop-1-ynyl)phenoxy]methyl]oxolane
SMILESClCC#Cc1ccccc1OCC1CCOC1
InChIInChI=1S/C14H15ClO2/c15-8-3-5-13-4-1-2-6-14(13)17-11-12-7-9-16-10-12/h1-2,4,6,12H,7-11H2
InChIKeyVBPMFSTWGAHTRV-UHFFFAOYSA-N
XLogP2.69
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.72
LogP ≤ 52.69
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-(3-chloroprop-1-ynyl)phenoxy]methyl]oxolane
CID 54977496
3-[(2-fluorophenoxy)methyl]oxolane
CID 60773526
1-(4-chlorobut-1-ynyl)-2-(cyclopentylmethoxy)benzene
CID 63418341
2-chloro-6-(oxolan-3-ylmethoxy)aniline
CID 104835038
3-[5-methoxy-2-(oxolan-3-ylmethoxy)phenyl]prop-2-yn-1-amine
CID 104706960
4-[[2-(4-chlorobut-1-ynyl)-4-fluorophenoxy]methyl]oxane
CID 62385727
[2-(3-chloroprop-1-ynyl)phenoxy]cycloheptane
CID 82922579
1-(3-chloroprop-1-ynyl)-2-(3,3-dimethylbutoxy)benzene
CID 54958041
2-(3-chloroprop-1-ynyl)-1-(cyclopropylmethoxy)-4-methylbenzene
CID 60802185
4-bromo-2-(oxolan-3-ylmethoxy)aniline
CID 65342327
3-[[2-(chloromethyl)-5-methoxyphenoxy]methyl]oxolane
CID 54976947
4-methoxy-3-(oxolan-3-ylmethoxy)aniline
CID 61313811

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-chloroprop-1-ynyl)phenoxy]methyl]oxolane?
The IUPAC name of 3-[[2-(3-chloroprop-1-ynyl)phenoxy]methyl]oxolane (CID 54977448) is 3-[[2-(3-chloroprop-1-ynyl)phenoxy]methyl]oxolane.
What is the SMILES notation for 3-[[2-(3-chloroprop-1-ynyl)phenoxy]methyl]oxolane?
The canonical SMILES for 3-[[2-(3-chloroprop-1-ynyl)phenoxy]methyl]oxolane is ClCC#Cc1ccccc1OCC1CCOC1.
What is the InChIKey of 3-[[2-(3-chloroprop-1-ynyl)phenoxy]methyl]oxolane?
The InChIKey is VBPMFSTWGAHTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClO2/c15-8-3-5-13-4-1-2-6-14(13)17-11-12-7-9-16-10-12/h1-2,4,6,12H,7-11H2.
What are the key properties of 3-[[2-(3-chloroprop-1-ynyl)phenoxy]methyl]oxolane?
3-[[2-(3-chloroprop-1-ynyl)phenoxy]methyl]oxolane has a molecular weight of 250.72 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-chloroprop-1-ynyl)phenoxy]methyl]oxolane is sourced from PubChem (CID 54977448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).