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

C16H19ClO — CID 82922764

IUPAC[4-(3-chloroprop-1-ynyl)phenoxy]cycloheptane
SMILESClCC#Cc1ccc(OC2CCCCCC2)cc1
InChIInChI=1S/C16H19ClO/c17-13-5-6-14-9-11-16(12-10-14)18-15-7-3-1-2-4-8-15/h9-12,15H,1-4,7-8,13H2
InChIKeyBNZOWIRMRAFGBT-UHFFFAOYSA-N
MW262.78 g/mol
LogP4.38
Rot. Bonds2

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

[4-(3-chloroprop-1-ynyl)phenoxy]cycloheptane (PubChem CID 82922764) has the molecular formula C16H19ClO and a molecular weight of 262.78 g/mol. Its IUPAC name is [4-(3-chloroprop-1-ynyl)phenoxy]cycloheptane.

Molecular Properties

Compound Name[4-(3-chloroprop-1-ynyl)phenoxy]cycloheptane
PubChem CID82922764
Molecular FormulaC16H19ClO
Molecular Weight262.78 g/mol
Exact Mass262.11
IUPAC Name[4-(3-chloroprop-1-ynyl)phenoxy]cycloheptane
SMILESClCC#Cc1ccc(OC2CCCCCC2)cc1
InChIInChI=1S/C16H19ClO/c17-13-5-6-14-9-11-16(12-10-14)18-15-7-3-1-2-4-8-15/h9-12,15H,1-4,7-8,13H2
InChIKeyBNZOWIRMRAFGBT-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

[4-(4-chlorobut-1-ynyl)phenoxy]cycloheptane
CID 82922202
1-(3-chloroprop-1-ynyl)-4-(2-ethylcyclohexyl)oxybenzene
CID 63862741
3-[4-(3-chloroprop-1-ynyl)phenoxy]oxolane
CID 63563998
3-(3-chloroprop-1-ynyl)-5-cycloheptyloxypyridine
CID 82923291
1-(3-chloroprop-1-ynyl)-3-cyclohexyloxy-5-fluorobenzene
CID 81326053
[2-(3-chloroprop-1-ynyl)phenoxy]cycloheptane
CID 82922579
9-[4-(3-chloroprop-1-ynyl)phenoxy]-6-oxa-2-thiaspiro[4.5]decane
CID 79907895
1-(3-chloroprop-1-ynyl)-4-methoxybenzene
CID 60801100
4-cycloheptyloxyphenol
CID 67178425
[5-(4-chlorobut-1-ynyl)-2-fluorophenoxy]cycloheptane
CID 114675581
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

Frequently Asked Questions

What is the IUPAC name of [4-(3-chloroprop-1-ynyl)phenoxy]cycloheptane?
The IUPAC name of [4-(3-chloroprop-1-ynyl)phenoxy]cycloheptane (CID 82922764) is [4-(3-chloroprop-1-ynyl)phenoxy]cycloheptane.
What is the SMILES notation for [4-(3-chloroprop-1-ynyl)phenoxy]cycloheptane?
The canonical SMILES for [4-(3-chloroprop-1-ynyl)phenoxy]cycloheptane is ClCC#Cc1ccc(OC2CCCCCC2)cc1.
What is the InChIKey of [4-(3-chloroprop-1-ynyl)phenoxy]cycloheptane?
The InChIKey is BNZOWIRMRAFGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClO/c17-13-5-6-14-9-11-16(12-10-14)18-15-7-3-1-2-4-8-15/h9-12,15H,1-4,7-8,13H2.
What are the key properties of [4-(3-chloroprop-1-ynyl)phenoxy]cycloheptane?
[4-(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 [4-(3-chloroprop-1-ynyl)phenoxy]cycloheptane is sourced from PubChem (CID 82922764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).