1-(4-chlorobut-1-ynyl)-4-cyclopentyloxy-2-methylbenzene

C16H19ClO — CID 83134964

IUPAC1-(4-chlorobut-1-ynyl)-4-cyclopentyloxy-2-methylbenzene
SMILESCc1cc(OC2CCCC2)ccc1C#CCCCl
InChIInChI=1S/C16H19ClO/c1-13-12-16(18-15-7-2-3-8-15)10-9-14(13)6-4-5-11-17/h9-10,12,15H,2-3,5,7-8,11H2,1H3
InChIKeyUMQFBRQLSADXIO-UHFFFAOYSA-N
MW262.78 g/mol
LogP4.30
Rot. Bonds3

About 1-(4-chlorobut-1-ynyl)-4-cyclopentyloxy-2-methylbenzene

1-(4-chlorobut-1-ynyl)-4-cyclopentyloxy-2-methylbenzene (PubChem CID 83134964) has the molecular formula C16H19ClO and a molecular weight of 262.78 g/mol. Its IUPAC name is 1-(4-chlorobut-1-ynyl)-4-cyclopentyloxy-2-methylbenzene.

Molecular Properties

Compound Name1-(4-chlorobut-1-ynyl)-4-cyclopentyloxy-2-methylbenzene
PubChem CID83134964
Molecular FormulaC16H19ClO
Molecular Weight262.78 g/mol
Exact Mass262.11
IUPAC Name1-(4-chlorobut-1-ynyl)-4-cyclopentyloxy-2-methylbenzene
SMILESCc1cc(OC2CCCC2)ccc1C#CCCCl
InChIInChI=1S/C16H19ClO/c1-13-12-16(18-15-7-2-3-8-15)10-9-14(13)6-4-5-11-17/h9-10,12,15H,2-3,5,7-8,11H2,1H3
InChIKeyUMQFBRQLSADXIO-UHFFFAOYSA-N
XLogP4.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.78
LogP ≤ 54.30
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-cyclohexyloxy-2-methylphenyl)but-3-yn-1-ol
CID 83134165
3-[4-(4-chlorobut-1-ynyl)-3-methylphenoxy]oxolane
CID 83134329
1-(4-chlorobut-1-ynyl)-4-(cyclohexylmethoxy)-2-methylbenzene
CID 83134803
4-[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]oxane
CID 83135190
[4-(4-chlorobut-1-ynyl)phenoxy]cycloheptane
CID 82922202
[2-(4-chlorobut-1-ynyl)-4-methylphenoxy]cycloheptane
CID 82922580
1-(4-chlorobut-1-ynyl)-4-(ethoxymethoxy)-2-methylbenzene
CID 83135043
1-(4-chlorobut-1-ynyl)-2,4-dimethylbenzene
CID 60799689
1-(4-chlorobut-1-ynyl)-2-cyclohexyloxybenzene
CID 54923422
1-(4-chlorobut-1-ynyl)-2-methyl-4-pentan-2-yloxybenzene
CID 114012779
1-(4-chlorobut-1-ynyl)-2-methyl-4-[2-(2-methylpropoxy)ethoxy]benzene
CID 106455495
1-(4-chlorobut-1-ynyl)-3-(4-ethylcyclohexyl)oxybenzene
CID 64774026

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobut-1-ynyl)-4-cyclopentyloxy-2-methylbenzene?
The IUPAC name of 1-(4-chlorobut-1-ynyl)-4-cyclopentyloxy-2-methylbenzene (CID 83134964) is 1-(4-chlorobut-1-ynyl)-4-cyclopentyloxy-2-methylbenzene.
What is the SMILES notation for 1-(4-chlorobut-1-ynyl)-4-cyclopentyloxy-2-methylbenzene?
The canonical SMILES for 1-(4-chlorobut-1-ynyl)-4-cyclopentyloxy-2-methylbenzene is Cc1cc(OC2CCCC2)ccc1C#CCCCl.
What is the InChIKey of 1-(4-chlorobut-1-ynyl)-4-cyclopentyloxy-2-methylbenzene?
The InChIKey is UMQFBRQLSADXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClO/c1-13-12-16(18-15-7-2-3-8-15)10-9-14(13)6-4-5-11-17/h9-10,12,15H,2-3,5,7-8,11H2,1H3.
What are the key properties of 1-(4-chlorobut-1-ynyl)-4-cyclopentyloxy-2-methylbenzene?
1-(4-chlorobut-1-ynyl)-4-cyclopentyloxy-2-methylbenzene has a molecular weight of 262.78 g/mol, XLogP of 4.30, 3 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)-4-cyclopentyloxy-2-methylbenzene is sourced from PubChem (CID 83134964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).