[2-(3-chloroprop-1-ynyl)phenoxy]cycloheptane

C16H19ClO — CID 82922579

IUPAC[2-(3-chloroprop-1-ynyl)phenoxy]cycloheptane
SMILESClCC#Cc1ccccc1OC1CCCCCC1
InChIInChI=1S/C16H19ClO/c17-13-7-9-14-8-5-6-12-16(14)18-15-10-3-1-2-4-11-15/h5-6,8,12,15H,1-4,10-11,13H2
InChIKeyZWVZOJOBEWVOGZ-UHFFFAOYSA-N
MW262.78 g/mol
LogP4.38
Rot. Bonds2

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

[2-(3-chloroprop-1-ynyl)phenoxy]cycloheptane (PubChem CID 82922579) has the molecular formula C16H19ClO and a molecular weight of 262.78 g/mol. Its IUPAC name is [2-(3-chloroprop-1-ynyl)phenoxy]cycloheptane.

Molecular Properties

Compound Name[2-(3-chloroprop-1-ynyl)phenoxy]cycloheptane
PubChem CID82922579
Molecular FormulaC16H19ClO
Molecular Weight262.78 g/mol
Exact Mass262.11
IUPAC Name[2-(3-chloroprop-1-ynyl)phenoxy]cycloheptane
SMILESClCC#Cc1ccccc1OC1CCCCCC1
InChIInChI=1S/C16H19ClO/c17-13-7-9-14-8-5-6-12-16(14)18-15-10-3-1-2-4-11-15/h5-6,8,12,15H,1-4,10-11,13H2
InChIKeyZWVZOJOBEWVOGZ-UHFFFAOYSA-N
XLogP4.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.78
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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)-2-cyclohexyloxybenzene
CID 54923422
1,2-dicyclohexyloxybenzene
CID 67331328
[4-(3-chloroprop-1-ynyl)phenoxy]cycloheptane
CID 82922764
[2-(4-chlorobut-1-ynyl)-4-methylphenoxy]cycloheptane
CID 82922580
3-[2-(3-chloroprop-1-ynyl)phenoxy]-2,2,5,5-tetramethyloxolane
CID 114623599
3-[[2-(3-chloroprop-1-ynyl)phenoxy]methyl]oxolane
CID 54977448
1-(4-chlorobut-1-ynyl)-2-(cyclopentylmethoxy)benzene
CID 63418341
4-[2-(3,4-dimethylcyclohexyl)oxyphenyl]but-3-yn-1-ol
CID 64738050
1-(3-chloroprop-1-ynyl)-3-cyclohexyloxy-5-fluorobenzene
CID 81326053
3-(3-chloroprop-1-ynyl)-5-cycloheptyloxypyridine
CID 82923291
2-cyclohexyloxybenzenethiol;fluoroform
CID 174582478
1-(3-chloroprop-1-ynyl)-2-(3,3-dimethylbutoxy)benzene
CID 54958041

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloroprop-1-ynyl)phenoxy]cycloheptane?
The IUPAC name of [2-(3-chloroprop-1-ynyl)phenoxy]cycloheptane (CID 82922579) is [2-(3-chloroprop-1-ynyl)phenoxy]cycloheptane.
What is the SMILES notation for [2-(3-chloroprop-1-ynyl)phenoxy]cycloheptane?
The canonical SMILES for [2-(3-chloroprop-1-ynyl)phenoxy]cycloheptane is ClCC#Cc1ccccc1OC1CCCCCC1.
What is the InChIKey of [2-(3-chloroprop-1-ynyl)phenoxy]cycloheptane?
The InChIKey is ZWVZOJOBEWVOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClO/c17-13-7-9-14-8-5-6-12-16(14)18-15-10-3-1-2-4-11-15/h5-6,8,12,15H,1-4,10-11,13H2.
What are the key properties of [2-(3-chloroprop-1-ynyl)phenoxy]cycloheptane?
[2-(3-chloroprop-1-ynyl)phenoxy]cycloheptane has a molecular weight of 262.78 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloroprop-1-ynyl)phenoxy]cycloheptane is sourced from PubChem (CID 82922579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).