3-[4-(3-chloroprop-1-ynyl)phenoxy]oxolane

C13H13ClO2 — CID 63563998

IUPAC3-[4-(3-chloroprop-1-ynyl)phenoxy]oxolane
SMILESClCC#Cc1ccc(OC2CCOC2)cc1
InChIInChI=1S/C13H13ClO2/c14-8-1-2-11-3-5-12(6-4-11)16-13-7-9-15-10-13/h3-6,13H,7-10H2
InChIKeyZHIIVUTVBRKWCE-UHFFFAOYSA-N
MW236.70 g/mol
LogP2.44
Rot. Bonds2

About 3-[4-(3-chloroprop-1-ynyl)phenoxy]oxolane

3-[4-(3-chloroprop-1-ynyl)phenoxy]oxolane (PubChem CID 63563998) has the molecular formula C13H13ClO2 and a molecular weight of 236.70 g/mol. Its IUPAC name is 3-[4-(3-chloroprop-1-ynyl)phenoxy]oxolane.

Molecular Properties

Compound Name3-[4-(3-chloroprop-1-ynyl)phenoxy]oxolane
PubChem CID63563998
Molecular FormulaC13H13ClO2
Molecular Weight236.70 g/mol
Exact Mass236.06
IUPAC Name3-[4-(3-chloroprop-1-ynyl)phenoxy]oxolane
SMILESClCC#Cc1ccc(OC2CCOC2)cc1
InChIInChI=1S/C13H13ClO2/c14-8-1-2-11-3-5-12(6-4-11)16-13-7-9-15-10-13/h3-6,13H,7-10H2
InChIKeyZHIIVUTVBRKWCE-UHFFFAOYSA-N
XLogP2.44
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 52.44
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

[4-(3-chloroprop-1-ynyl)phenoxy]cycloheptane
CID 82922764
3-[[4-(3-chloroprop-1-ynyl)phenoxy]methyl]oxolane
CID 54977496
4-[4-(oxan-4-yloxy)phenyl]but-3-yn-1-ol
CID 63936692
9-[4-(3-chloroprop-1-ynyl)phenoxy]-6-oxa-2-thiaspiro[4.5]decane
CID 79907895
(3R)-3-(4-iodophenoxy)oxolane
CID 155595271
4-[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]oxane
CID 83135190
4-[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]oxane
CID 63935497
3-[4-(4-chlorobut-1-ynyl)-3-methylphenoxy]oxolane
CID 83134329
1-(3-chloroprop-1-ynyl)-4-(2-ethylcyclohexyl)oxybenzene
CID 63862741
(3S)-3-(4-propan-2-ylphenoxy)oxolane
CID 59112216
[4-(4-chlorobut-1-ynyl)phenoxy]cycloheptane
CID 82922202
4-[(3R)-oxolan-3-yl]oxybenzoic acid
CID 95979365

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-chloroprop-1-ynyl)phenoxy]oxolane?
The IUPAC name of 3-[4-(3-chloroprop-1-ynyl)phenoxy]oxolane (CID 63563998) is 3-[4-(3-chloroprop-1-ynyl)phenoxy]oxolane.
What is the SMILES notation for 3-[4-(3-chloroprop-1-ynyl)phenoxy]oxolane?
The canonical SMILES for 3-[4-(3-chloroprop-1-ynyl)phenoxy]oxolane is ClCC#Cc1ccc(OC2CCOC2)cc1.
What is the InChIKey of 3-[4-(3-chloroprop-1-ynyl)phenoxy]oxolane?
The InChIKey is ZHIIVUTVBRKWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO2/c14-8-1-2-11-3-5-12(6-4-11)16-13-7-9-15-10-13/h3-6,13H,7-10H2.
What are the key properties of 3-[4-(3-chloroprop-1-ynyl)phenoxy]oxolane?
3-[4-(3-chloroprop-1-ynyl)phenoxy]oxolane has a molecular weight of 236.70 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-chloroprop-1-ynyl)phenoxy]oxolane is sourced from PubChem (CID 63563998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).