1-(4-chlorobut-1-ynyl)-2-(cyclopentylmethoxy)benzene

C16H19ClO — CID 63418341

IUPAC1-(4-chlorobut-1-ynyl)-2-(cyclopentylmethoxy)benzene
SMILESClCCC#Cc1ccccc1OCC1CCCC1
InChIInChI=1S/C16H19ClO/c17-12-6-5-10-15-9-3-4-11-16(15)18-13-14-7-1-2-8-14/h3-4,9,11,14H,1-2,6-8,12-13H2
InChIKeyYYJAYJXMGPTTSY-UHFFFAOYSA-N
MW262.78 g/mol
LogP4.24
Rot. Bonds4

About 1-(4-chlorobut-1-ynyl)-2-(cyclopentylmethoxy)benzene

1-(4-chlorobut-1-ynyl)-2-(cyclopentylmethoxy)benzene (PubChem CID 63418341) has the molecular formula C16H19ClO and a molecular weight of 262.78 g/mol. Its IUPAC name is 1-(4-chlorobut-1-ynyl)-2-(cyclopentylmethoxy)benzene.

Molecular Properties

Compound Name1-(4-chlorobut-1-ynyl)-2-(cyclopentylmethoxy)benzene
PubChem CID63418341
Molecular FormulaC16H19ClO
Molecular Weight262.78 g/mol
Exact Mass262.11
IUPAC Name1-(4-chlorobut-1-ynyl)-2-(cyclopentylmethoxy)benzene
SMILESClCCC#Cc1ccccc1OCC1CCCC1
InChIInChI=1S/C16H19ClO/c17-12-6-5-10-15-9-3-4-11-16(15)18-13-14-7-1-2-8-14/h3-4,9,11,14H,1-2,6-8,12-13H2
InChIKeyYYJAYJXMGPTTSY-UHFFFAOYSA-N
XLogP4.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.78
LogP ≤ 54.24
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobut-1-ynyl)-2-(cyclopentylmethoxy)benzene?
The IUPAC name of 1-(4-chlorobut-1-ynyl)-2-(cyclopentylmethoxy)benzene (CID 63418341) is 1-(4-chlorobut-1-ynyl)-2-(cyclopentylmethoxy)benzene.
What is the SMILES notation for 1-(4-chlorobut-1-ynyl)-2-(cyclopentylmethoxy)benzene?
The canonical SMILES for 1-(4-chlorobut-1-ynyl)-2-(cyclopentylmethoxy)benzene is ClCCC#Cc1ccccc1OCC1CCCC1.
What is the InChIKey of 1-(4-chlorobut-1-ynyl)-2-(cyclopentylmethoxy)benzene?
The InChIKey is YYJAYJXMGPTTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClO/c17-12-6-5-10-15-9-3-4-11-16(15)18-13-14-7-1-2-8-14/h3-4,9,11,14H,1-2,6-8,12-13H2.
What are the key properties of 1-(4-chlorobut-1-ynyl)-2-(cyclopentylmethoxy)benzene?
1-(4-chlorobut-1-ynyl)-2-(cyclopentylmethoxy)benzene has a molecular weight of 262.78 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobut-1-ynyl)-2-(cyclopentylmethoxy)benzene is sourced from PubChem (CID 63418341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).