[4-(4-chlorobut-1-ynyl)phenoxy]cycloheptane

C17H21ClO — CID 82922202

IUPAC[4-(4-chlorobut-1-ynyl)phenoxy]cycloheptane
SMILESClCCC#Cc1ccc(OC2CCCCCC2)cc1
InChIInChI=1S/C17H21ClO/c18-14-6-5-7-15-10-12-17(13-11-15)19-16-8-3-1-2-4-9-16/h10-13,16H,1-4,6,8-9,14H2
InChIKeyXQFZETVBJLHIQD-UHFFFAOYSA-N
MW276.81 g/mol
LogP4.77
Rot. Bonds3

About [4-(4-chlorobut-1-ynyl)phenoxy]cycloheptane

[4-(4-chlorobut-1-ynyl)phenoxy]cycloheptane (PubChem CID 82922202) has the molecular formula C17H21ClO and a molecular weight of 276.81 g/mol. Its IUPAC name is [4-(4-chlorobut-1-ynyl)phenoxy]cycloheptane.

Molecular Properties

Compound Name[4-(4-chlorobut-1-ynyl)phenoxy]cycloheptane
PubChem CID82922202
Molecular FormulaC17H21ClO
Molecular Weight276.81 g/mol
Exact Mass276.13
IUPAC Name[4-(4-chlorobut-1-ynyl)phenoxy]cycloheptane
SMILESClCCC#Cc1ccc(OC2CCCCCC2)cc1
InChIInChI=1S/C17H21ClO/c18-14-6-5-7-15-10-12-17(13-11-15)19-16-8-3-1-2-4-9-16/h10-13,16H,1-4,6,8-9,14H2
InChIKeyXQFZETVBJLHIQD-UHFFFAOYSA-N
XLogP4.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.81
LogP ≤ 54.77
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

[4-(3-chloroprop-1-ynyl)phenoxy]cycloheptane
CID 82922764
[5-(4-chlorobut-1-ynyl)-2-fluorophenoxy]cycloheptane
CID 114675581
1-(4-chlorobut-1-ynyl)-4-cyclopentyloxy-2-methylbenzene
CID 83134964
4-[4-(4-chlorobut-1-ynyl)phenoxy]aniline
CID 170468687
4-[4-(oxan-4-yloxy)phenyl]but-3-yn-1-ol
CID 63936692
4-[4-(4-methylcyclohexyl)oxyphenyl]but-3-yn-1-ol
CID 64775264
2-[2-[4-(4-chlorobut-1-ynyl)phenoxy]ethyl]-1-methylpiperidine
CID 107913150
1-(4-chlorobut-1-ynyl)-3-(4-ethylcyclohexyl)oxybenzene
CID 64774026
3-[4-(4-chlorobut-1-ynyl)phenoxy]-2,2,5,5-tetramethyloxolane
CID 114623605
2-[4-(4-chlorobut-1-ynyl)phenoxy]ethanol
CID 170468023
1-(3-chloroprop-1-ynyl)-4-(2-ethylcyclohexyl)oxybenzene
CID 63862741
3-[4-(3-chloroprop-1-ynyl)phenoxy]oxolane
CID 63563998

Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorobut-1-ynyl)phenoxy]cycloheptane?
The IUPAC name of [4-(4-chlorobut-1-ynyl)phenoxy]cycloheptane (CID 82922202) is [4-(4-chlorobut-1-ynyl)phenoxy]cycloheptane.
What is the SMILES notation for [4-(4-chlorobut-1-ynyl)phenoxy]cycloheptane?
The canonical SMILES for [4-(4-chlorobut-1-ynyl)phenoxy]cycloheptane is ClCCC#Cc1ccc(OC2CCCCCC2)cc1.
What is the InChIKey of [4-(4-chlorobut-1-ynyl)phenoxy]cycloheptane?
The InChIKey is XQFZETVBJLHIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClO/c18-14-6-5-7-15-10-12-17(13-11-15)19-16-8-3-1-2-4-9-16/h10-13,16H,1-4,6,8-9,14H2.
What are the key properties of [4-(4-chlorobut-1-ynyl)phenoxy]cycloheptane?
[4-(4-chlorobut-1-ynyl)phenoxy]cycloheptane has a molecular weight of 276.81 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorobut-1-ynyl)phenoxy]cycloheptane is sourced from PubChem (CID 82922202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).